(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile

C13H15ClN2 — CID 132553088

IUPAC(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile
SMILESCN1CCC[C@H](c2ccc(Cl)cc2)[C@H]1C#N
InChIInChI=1S/C13H15ClN2/c1-16-8-2-3-12(13(16)9-15)10-4-6-11(14)7-5-10/h4-7,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1
InChIKeyGOHROPHOWBCMLZ-CHWSQXEVSA-N
MW234.73 g/mol
LogP3.04
Rot. Bonds1

About (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile

(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile (PubChem CID 132553088) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile
PubChem CID132553088
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile
SMILESCN1CCC[C@H](c2ccc(Cl)cc2)[C@H]1C#N
InChIInChI=1S/C13H15ClN2/c1-16-8-2-3-12(13(16)9-15)10-4-6-11(14)7-5-10/h4-7,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1
InChIKeyGOHROPHOWBCMLZ-CHWSQXEVSA-N
XLogP3.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile?
The IUPAC name of (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile (CID 132553088) is (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile.
What is the SMILES notation for (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile?
The canonical SMILES for (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile is CN1CCC[C@H](c2ccc(Cl)cc2)[C@H]1C#N.
What is the InChIKey of (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile?
The InChIKey is GOHROPHOWBCMLZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-16-8-2-3-12(13(16)9-15)10-4-6-11(14)7-5-10/h4-7,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile?
(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile is sourced from PubChem (CID 132553088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).