(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C13H16ClNO2 — CID 107224293

IUPAC(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-9-4-5-10(7-12(9)14)13(17)15-6-2-3-11(16)8-15/h4-5,7,11,16H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyVCDZNSUAVIWTSD-NSHDSACASA-N
MW253.73 g/mol
LogP2.25
Rot. Bonds1

About (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107224293) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107224293
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-9-4-5-10(7-12(9)14)13(17)15-6-2-3-11(16)8-15/h4-5,7,11,16H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyVCDZNSUAVIWTSD-NSHDSACASA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 81295681
(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 157456010
(3-amino-4,5-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61094418
(2-chloro-6-methyl-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 113378343
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107224293) is (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@H](O)C2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is VCDZNSUAVIWTSD-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-4-5-10(7-12(9)14)13(17)15-6-2-3-11(16)8-15/h4-5,7,11,16H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 253.73 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107224293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).