(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate

C21H28N2O2 — CID 68972419

IUPAC(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
SMILESCN1CCC(OC(=O)C(C)(c2ccc(C#N)cc2)C2CCCC2)CC1
InChIInChI=1S/C21H28N2O2/c1-21(17-5-3-4-6-17,18-9-7-16(15-22)8-10-18)20(24)25-19-11-13-23(2)14-12-19/h7-10,17,19H,3-6,11-14H2,1-2H3
InChIKeyPVNSSVBBCSXIIC-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.64
Rot. Bonds4

About (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate

(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate (PubChem CID 68972419) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
PubChem CID68972419
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
SMILESCN1CCC(OC(=O)C(C)(c2ccc(C#N)cc2)C2CCCC2)CC1
InChIInChI=1S/C21H28N2O2/c1-21(17-5-3-4-6-17,18-9-7-16(15-22)8-10-18)20(24)25-19-11-13-23(2)14-12-19/h7-10,17,19H,3-6,11-14H2,1-2H3
InChIKeyPVNSSVBBCSXIIC-UHFFFAOYSA-N
XLogP3.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenyl)-2-cyclopentylpropanoic acid
CID 91032334
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
CID 24758012
(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
CID 13371161
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
CID 3047394
methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate
CID 70972093
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
CID 21436127
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
CID 24759393
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
CID 97304408
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate (CID 68972419) is (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate is CN1CCC(OC(=O)C(C)(c2ccc(C#N)cc2)C2CCCC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate?
The InChIKey is PVNSSVBBCSXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(17-5-3-4-6-17,18-9-7-16(15-22)8-10-18)20(24)25-19-11-13-23(2)14-12-19/h7-10,17,19H,3-6,11-14H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate?
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate has a molecular weight of 340.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate is sourced from PubChem (CID 68972419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).