(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid

C14H16ClNO4 — CID 135103416

IUPAC(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESCc1cccc(C(=O)N2CC[C@H](C(=O)O)[C@H](O)C2)c1Cl
InChIInChI=1S/C14H16ClNO4/c1-8-3-2-4-10(12(8)15)13(18)16-6-5-9(14(19)20)11(17)7-16/h2-4,9,11,17H,5-7H2,1H3,(H,19,20)/t9-,11+/m0/s1
InChIKeyZLFYKDFKCVMSKI-GXSJLCMTSA-N
MW297.74 g/mol
LogP1.56
Rot. Bonds2

About (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135103416) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135103416
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESCc1cccc(C(=O)N2CC[C@H](C(=O)O)[C@H](O)C2)c1Cl
InChIInChI=1S/C14H16ClNO4/c1-8-3-2-4-10(12(8)15)13(18)16-6-5-9(14(19)20)11(17)7-16/h2-4,9,11,17H,5-7H2,1H3,(H,19,20)/t9-,11+/m0/s1
InChIKeyZLFYKDFKCVMSKI-GXSJLCMTSA-N
XLogP1.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-4-(2-chloro-3-methylbenzoyl)-6-methylmorpholine-2-carboxylic acid
CID 120536036
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methylphenyl)methanone
CID 138740245
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
CID 154842624
(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
(2-amino-3-methylphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677500
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135101178
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
4-(2-chloro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 25269445
[4-(2-chloro-3-methylbenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 166358091

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid (CID 135103416) is (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid is Cc1cccc(C(=O)N2CC[C@H](C(=O)O)[C@H](O)C2)c1Cl.
What is the InChIKey of (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is ZLFYKDFKCVMSKI-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-8-3-2-4-10(12(8)15)13(18)16-6-5-9(14(19)20)11(17)7-16/h2-4,9,11,17H,5-7H2,1H3,(H,19,20)/t9-,11+/m0/s1.
What are the key properties of (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135103416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).