(2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

C17H19FN2O4 — CID 66739381

IUPAC(2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESC[C@@]1(Cc2cccc(F)c2)C[C@@H](c2cc(=O)[nH]o2)CCN1C(=O)O
InChIInChI=1S/C17H19FN2O4/c1-17(9-11-3-2-4-13(18)7-11)10-12(5-6-20(17)16(22)23)14-8-15(21)19-24-14/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)/t12-,17+/m0/s1
InChIKeyOABDBSBZYKVXNE-YVEFUNNKSA-N
MW334.35 g/mol
LogP2.97
Rot. Bonds3

About (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

(2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 66739381) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID66739381
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESC[C@@]1(Cc2cccc(F)c2)C[C@@H](c2cc(=O)[nH]o2)CCN1C(=O)O
InChIInChI=1S/C17H19FN2O4/c1-17(9-11-3-2-4-13(18)7-11)10-12(5-6-20(17)16(22)23)14-8-15(21)19-24-14/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)/t12-,17+/m0/s1
InChIKeyOABDBSBZYKVXNE-YVEFUNNKSA-N
XLogP2.97
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 138002622
methyl 2-benzyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731658
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158
4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
CID 66732486
2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 67451439
(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283133
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66978701
5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732363
benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66739232
(4-fluorophenyl)-[(7R)-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124989124
4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114834622
2-cyclopropyl-3-[(3-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 104509235

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 66739381) is (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is C[C@@]1(Cc2cccc(F)c2)C[C@@H](c2cc(=O)[nH]o2)CCN1C(=O)O.
What is the InChIKey of (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is OABDBSBZYKVXNE-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-17(9-11-3-2-4-13(18)7-11)10-12(5-6-20(17)16(22)23)14-8-15(21)19-24-14/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)/t12-,17+/m0/s1.
What are the key properties of (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
(2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(3-fluorophenyl)methyl]-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66739381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).