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

C16H17FN2O4 — CID 141283158

IUPAC(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1Cc1ccccc1F
InChIInChI=1S/C16H17FN2O4/c17-13-4-2-1-3-10(13)7-12-8-11(5-6-19(12)16(21)22)14-9-15(20)18-23-14/h1-4,9,11-12H,5-8H2,(H,18,20)(H,21,22)/t11-,12+/m0/s1
InChIKeyXLPSXJVWIXUJMJ-NWDGAFQWSA-N
MW320.32 g/mol
LogP2.58
Rot. Bonds3

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

(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 141283158) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID141283158
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1Cc1ccccc1F
InChIInChI=1S/C16H17FN2O4/c17-13-4-2-1-3-10(13)7-12-8-11(5-6-19(12)16(21)22)14-9-15(20)18-23-14/h1-4,9,11-12H,5-8H2,(H,18,20)(H,21,22)/t11-,12+/m0/s1
InChIKeyXLPSXJVWIXUJMJ-NWDGAFQWSA-N
XLogP2.58
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
CID 66732486
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732363
(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283139
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283100
(2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283067
5-[(2S,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938043
2-[(2-fluorophenyl)methyl]-5-oxomorpholine-3-carboxylic acid
CID 115062355
(2Z)-2-[1-[(2-fluorophenyl)methyl]-4-nitrosopiperidin-3-ylidene]acetic acid
CID 170553018
acetic acid;5-piperidin-4-yl-1,2-oxazol-3-one
CID 174656879
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 141283158) is (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is O=C(O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1Cc1ccccc1F.
What is the InChIKey of (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is XLPSXJVWIXUJMJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H17FN2O4/c17-13-4-2-1-3-10(13)7-12-8-11(5-6-19(12)16(21)22)14-9-15(20)18-23-14/h1-4,9,11-12H,5-8H2,(H,18,20)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141283158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).