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

C15H14ClFN2O4 — CID 141283139

IUPAC(2S,4S)-2-(4-chloro-2-fluorophenyl)-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]1c1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN2O4/c16-9-1-2-10(11(17)6-9)12-5-8(3-4-19(12)15(21)22)13-7-14(20)18-23-13/h1-2,6-8,12H,3-5H2,(H,18,20)(H,21,22)/t8-,12-/m0/s1
InChIKeyQQPRIRDBBDKURP-UFBFGSQYSA-N
MW340.74 g/mol
LogP3.36
Rot. Bonds2

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

(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 141283139) has the molecular formula C15H14ClFN2O4 and a molecular weight of 340.74 g/mol. Its IUPAC name is (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID141283139
Molecular FormulaC15H14ClFN2O4
Molecular Weight340.74 g/mol
Exact Mass340.06
IUPAC Name(2S,4S)-2-(4-chloro-2-fluorophenyl)-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]1c1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN2O4/c16-9-1-2-10(11(17)6-9)12-5-8(3-4-19(12)15(21)22)13-7-14(20)18-23-13/h1-2,6-8,12H,3-5H2,(H,18,20)(H,21,22)/t8-,12-/m0/s1
InChIKeyQQPRIRDBBDKURP-UFBFGSQYSA-N
XLogP3.36
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283089
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283100
(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127
(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732565
2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66731603
(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283133
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158
(2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283067
4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
CID 66732486
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 141283139) is (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(4-chloro-2-fluorophenyl)-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]1c1ccc(Cl)cc1F.
What is the InChIKey of (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is QQPRIRDBBDKURP-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H14ClFN2O4/c16-9-1-2-10(11(17)6-9)12-5-8(3-4-19(12)15(21)22)13-7-14(20)18-23-13/h1-2,6-8,12H,3-5H2,(H,18,20)(H,21,22)/t8-,12-/m0/s1.
What are the key properties of (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 340.74 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141283139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).