AG003THX

196618-13-0 | (3R,4R,5S)-Ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate

AG003THX

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CAS Number	196618-13-0
Catalog Number	AG003THX(AGN-PC-0QOFAK)
Chemical Name	(3R,4R,5S)-Ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate
IUPAC Name	ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
InChI	InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
InChI Key	VSZGPKBBMSAYNT-RRFJBIMHSA-N
MDL Number	MFCD00953939
Molecular Formula	C16H28N2O4
Molecular Weight	312.4045
SMILES	O=C(C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1)OCC
UNII	20O93L6F9H
Synonyms	GS 4071, GS 4104, GS-4071, GS-4104, GS4071, GS4104, Oseltamivir, Tamiflu, oseltamivir, 196618-13-0, Tamvir, Tamiflu-Free, (-)-oseltamivir, oseltamivirum, GS-4104, Oseltamivir [INN:BAN], HSDB 7433, GS 4104, UNII-20O93L6F9H, GOP-A-Flu, Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate, CHEBI:7798, 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-, 20O93L6F9H, (3R,4R,5S)-Ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate, ebilfumin, ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate, Ro-64-0796, Agucort, ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate, ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate, 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-, Agucort (TN), Oseltamivir (INN), Tamiflu (*Phosphate salt 1:1*), SR-05000001499, Ro-640796, AC1L22FK, CHEMBL1229, SCHEMBL32035, BIDD:GT0426, AC1Q63H0, BDBM5025, DTXSID9044291, VSZGPKBBMSAYNT-RRFJBIMHSA-N, HMS2090C11, ZINC3929508, CO0039, AKOS015843442, AKOS015960501, AN-5535, CS-0552, DB00198, MCULE-1441617774, Ro 640796, (3R,5S)-ETHYL 4-ACETAMIDO-5-AMINO-3-(PENTAN-3-YLOXY)CYCLOHEX-1-ENECARBOXYLATE, ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate, Ethyl (5S,3R,4R)-4-(acetylamino)-5-amino-3-(ethylpropoxy)cyclohex-1-enecarboxylate, NCGC00178698-01, NCGC00178698-02, NCGC00178698-04, AJ-47447, AN-30053, BC202484, CC-33364, HY-13317, LS-57422, FT-0082384, C08092, D08306, EN300-150100, W-5250, AB00173476-02, AB00173476_04, 618O130, C-23851, SR-05000001499-1, BRD-K76011241-045-01-5, (3R,5S)-ethyl4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate, Ethyl (3R, 4R, 5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate, (3r,4r,5s)-4-acetylamino-5-amino-3(1-ethylpropoxy) -1-cyclohexene-1-carboxylic acid ethyl ester, (3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid ethyl ester, (3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)cyclohex-1-enecarboxylic acid ethyl ester, Tamiflu, Oseltamivir phosphate, Tamiflu (TN), Oseltamivir carboxylate, D0O5NK, GS4104, C16H28N2O4, CID65028, GS4071, C16-H28-N2-O4, GS 4071, GS-4071, 2719B, A3688, A4307, D053139, 204255-11-8, 4-Acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid, (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylic acid, (3R,4R,5S)-4-Acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid, ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-cyclohexene-1-carboxylate, (3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid ethyl ester, OTV,

Complexity	418
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	312.205g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	312.41g/mol
Monoisotopic Mass	312.205g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	90.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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