| CAS Number | 191327-86-3 |
| Catalog Number | AG00I2U6(AGN-PC-0N6LWD) |
| Chemical Name | 1-Piperidinecarboxylic acid, 4-ethynyl-4-fluoro-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-ethynyl-4-fluoropiperidine-1-carboxylate |
| InChI | InChI=1S/C12H18FNO2/c1-5-12(13)6-8-14(9-7-12)10(15)16-11(2,3)4/h1H,6-9H2,2-4H3 |
| InChI Key | DVGWDBGQOAGBTF-UHFFFAOYSA-N |
| MDL Number | MFCD23106422 |
| Molecular Formula | C12H18FNO2 |
| Molecular Weight | 227.2752 |
| SMILES | O=C(N1CCC(F)(C#C)CC1)OC(C)(C)C |
| Synonyms | 191327-86-3,
tert-butyl 4-ethynyl-4-fluoropiperidine-1-carboxylate,
1-Boc-4-ethynyl-4-fluoropiperidine,
1-tert-butyloxycarbonyl-4-ethynyl-4-fluoropiperidine,
SCHEMBL8101878,
DVGWDBGQOAGBTF-UHFFFAOYSA-N,
MFCD23106422,
ZINC39019720,
PB38559,
SB10830,
AS-51887,
CS-0048219,
1-tert-butoxycarbonyl-4-ethynyl-4-fluoropiperidine,
1-Piperidinecarboxylic acid, 4-ethynyl-4-fluoro-, 1,1-dimethylethyl ester,
CID10561268,
Tert-butyl 4-ethynyl-4-fluoro-piperidine-1-carboxylate,
|
| Complexity | 316 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.279g/mol |
| Monoisotopic Mass | 227.132g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number