AG00012K

1001401-60-0 | (5R)-Hexahydro-5-methyl-1H-1,4-diazepine-1-carboxylic acid phenylmethyl ester

AG00012K

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CAS Number	1001401-60-0
Catalog Number	AG00012K(AGN-PC-0WAL5M)
Chemical Name	(5R)-Hexahydro-5-methyl-1H-1,4-diazepine-1-carboxylic acid phenylmethyl ester
IUPAC Name	benzyl (5R)-5-methyl-1,4-diazepane-1-carboxylate
InChI	InChI=1S/C14H20N2O2/c1-12-7-9-16(10-8-15-12)14(17)18-11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3/t12-/m1/s1
InChI Key	DQUGXUOXPVSJFN-GFCCVEGCSA-N
MDL Number	MFCD22420241
Molecular Formula	C14H20N2O2
Molecular Weight	248.3208
SMILES	C1(=CC=CC=C1)COC(=O)N1CCN[C@@H](CC1)C
Synonyms	1001401-60-0, benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate, (R)-Benzyl 5-methyl-1,4-diazepane-1-carboxylate, (R)-1-CBZ-5-METHYL-1,4-DIAZEPANE, 1H-1,4-DIAZEPINE-1-CARBOXYLIC ACID, HEXAHYDRO-5-METHYL-, PHENYLMETHYL ESTER, (5R)-, SCHEMBL1818858, MFCD22420241, ZINC91297478, ACN-037936, AS-34097, AJ-129458, CS-0049883, FT-0699761, (5R)-Hexahydro-5-methyl-1H-1,4-diazepine-1-carboxylic acid phenylmethyl ester, Benzyl (5R)-5-methyl-1,4-diazepane-1-carboxylate, 97% - 1G 1g,

Complexity	265
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	248.152g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	248.326g/mol
Monoisotopic Mass	248.152g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	41.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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