(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile

C14H15ClN2O2 — CID 96560503

IUPAC(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC[C@H](C#N)C1
InChIInChI=1S/C14H15ClN2O2/c1-19-13-7-11(15)4-5-12(13)14(18)17-6-2-3-10(8-16)9-17/h4-5,7,10H,2-3,6,9H2,1H3/t10-/m1/s1
InChIKeyAEKCWWZEHAKHSB-SNVBAGLBSA-N
MW278.74 g/mol
LogP2.72
Rot. Bonds2

About (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile

(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile (PubChem CID 96560503) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
PubChem CID96560503
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC[C@H](C#N)C1
InChIInChI=1S/C14H15ClN2O2/c1-19-13-7-11(15)4-5-12(13)14(18)17-6-2-3-10(8-16)9-17/h4-5,7,10H,2-3,6,9H2,1H3/t10-/m1/s1
InChIKeyAEKCWWZEHAKHSB-SNVBAGLBSA-N
XLogP2.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile
CID 106861257
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 72881471
(4-chloro-2-methoxyphenyl)-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]methanone
CID 95203094
1-(3-hydroxy-2-methylbenzoyl)piperidine-3-carbonitrile
CID 82829465
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile (CID 96560503) is (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile is COc1cc(Cl)ccc1C(=O)N1CCC[C@H](C#N)C1.
What is the InChIKey of (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile?
The InChIKey is AEKCWWZEHAKHSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-19-13-7-11(15)4-5-12(13)14(18)17-6-2-3-10(8-16)9-17/h4-5,7,10H,2-3,6,9H2,1H3/t10-/m1/s1.
What are the key properties of (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile?
(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile has a molecular weight of 278.74 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 96560503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).