3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid

C17H22N2O2 — CID 82330003

IUPAC3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc(C#N)cc1)C1CCCC1)C(=O)O
InChIInChI=1S/C17H22N2O2/c1-13(17(20)21)11-19(16-4-2-3-5-16)12-15-8-6-14(10-18)7-9-15/h6-9,13,16H,2-5,11-12H2,1H3,(H,20,21)
InChIKeyZSNSIGYWGJCLDU-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.02
Rot. Bonds6

About 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid

3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid (PubChem CID 82330003) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
PubChem CID82330003
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc(C#N)cc1)C1CCCC1)C(=O)O
InChIInChI=1S/C17H22N2O2/c1-13(17(20)21)11-19(16-4-2-3-5-16)12-15-8-6-14(10-18)7-9-15/h6-9,13,16H,2-5,11-12H2,1H3,(H,20,21)
InChIKeyZSNSIGYWGJCLDU-UHFFFAOYSA-N
XLogP3.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78983163
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
2-[(4-cyanophenyl)methyl-methylamino]-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87016437
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82327858
3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
CID 82329250
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78982950
2-(4-cyanophenyl)-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78990662
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23828202
3-[3-carboxypropyl(cycloheptyl)amino]-2-methylpropanoic acid
CID 82330624
2-[cyclohexyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 39361490

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid (CID 82330003) is 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid is CC(CN(Cc1ccc(C#N)cc1)C1CCCC1)C(=O)O.
What is the InChIKey of 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid?
The InChIKey is ZSNSIGYWGJCLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(17(20)21)11-19(16-4-2-3-5-16)12-15-8-6-14(10-18)7-9-15/h6-9,13,16H,2-5,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid?
3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid has a molecular weight of 286.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82330003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).