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

C15H14Cl2N2O4 — CID 141283100

IUPAC(2R,4S)-2-(3,5-dichlorophenyl)-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]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H14Cl2N2O4/c16-10-3-9(4-11(17)6-10)12-5-8(1-2-19(12)15(21)22)13-7-14(20)18-23-13/h3-4,6-8,12H,1-2,5H2,(H,18,20)(H,21,22)/t8-,12+/m0/s1
InChIKeyTUQXLNDMPACABY-QPUJVOFHSA-N
MW357.19 g/mol
LogP3.87
Rot. Bonds2

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

(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 141283100) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID141283100
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name(2R,4S)-2-(3,5-dichlorophenyl)-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]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H14Cl2N2O4/c16-10-3-9(4-11(17)6-10)12-5-8(1-2-19(12)15(21)22)13-7-14(20)18-23-13/h3-4,6-8,12H,1-2,5H2,(H,18,20)(H,21,22)/t8-,12+/m0/s1
InChIKeyTUQXLNDMPACABY-QPUJVOFHSA-N
XLogP3.87
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283139
(2R,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283089
(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127
2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66731603
(2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283067
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
(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
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66978701
4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
CID 66732486
(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 141283100) is (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(3,5-dichlorophenyl)-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]1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is TUQXLNDMPACABY-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c16-10-3-9(4-11(17)6-10)12-5-8(1-2-19(12)15(21)22)13-7-14(20)18-23-13/h3-4,6-8,12H,1-2,5H2,(H,18,20)(H,21,22)/t8-,12+/m0/s1.
What are the key properties of (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 357.19 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141283100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).