methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate

C17H21NO2 — CID 70972093

IUPACmethyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate
SMILESCOC(=O)CC(C)(c1ccc(C#N)cc1)C1CCCC1
InChIInChI=1S/C17H21NO2/c1-17(11-16(19)20-2,14-5-3-4-6-14)15-9-7-13(12-18)8-10-15/h7-10,14H,3-6,11H2,1-2H3
InChIKeyKISQEHPQGKZOFZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.57
Rot. Bonds4

About methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate

methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate (PubChem CID 70972093) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate
PubChem CID70972093
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate
SMILESCOC(=O)CC(C)(c1ccc(C#N)cc1)C1CCCC1
InChIInChI=1S/C17H21NO2/c1-17(11-16(19)20-2,14-5-3-4-6-14)15-9-7-13(12-18)8-10-15/h7-10,14H,3-6,11H2,1-2H3
InChIKeyKISQEHPQGKZOFZ-UHFFFAOYSA-N
XLogP3.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyanophenyl)-2-cyclopentylpropanoic acid
CID 91032334
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
CID 113318956
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
cyclopentanol;4-methylbenzonitrile
CID 144616073
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate?
The IUPAC name of methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate (CID 70972093) is methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate.
What is the SMILES notation for methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate?
The canonical SMILES for methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate is COC(=O)CC(C)(c1ccc(C#N)cc1)C1CCCC1.
What is the InChIKey of methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate?
The InChIKey is KISQEHPQGKZOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(11-16(19)20-2,14-5-3-4-6-14)15-9-7-13(12-18)8-10-15/h7-10,14H,3-6,11H2,1-2H3.
What are the key properties of methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate?
methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate has a molecular weight of 271.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate is sourced from PubChem (CID 70972093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).