(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C17H22ClNO4 — CID 135094052

IUPAC(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cc(C)ccc2Cl)C[C@@H]1O
InChIInChI=1S/C17H22ClNO4/c1-3-6-17(16(22)23)7-8-19(10-14(17)20)15(21)12-9-11(2)4-5-13(12)18/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyQCYOCOSAIHADHT-YOEHRIQHSA-N
MW339.82 g/mol
LogP2.73
Rot. Bonds4

About (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135094052) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135094052
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cc(C)ccc2Cl)C[C@@H]1O
InChIInChI=1S/C17H22ClNO4/c1-3-6-17(16(22)23)7-8-19(10-14(17)20)15(21)12-9-11(2)4-5-13(12)18/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyQCYOCOSAIHADHT-YOEHRIQHSA-N
XLogP2.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135090205
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163306068
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135094052) is (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2cc(C)ccc2Cl)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is QCYOCOSAIHADHT-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-3-6-17(16(22)23)7-8-19(10-14(17)20)15(21)12-9-11(2)4-5-13(12)18/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H,22,23)/t14-,17-/m0/s1.
What are the key properties of (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135094052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).