3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid

C16H20ClNO3 — CID 66032315

IUPAC3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(CCC(=O)NC2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-10-2-3-11(8-14(10)17)4-7-15(19)18-13-6-5-12(9-13)16(20)21/h2-3,8,12-13H,4-7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyLSERVPRBMYJMHW-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.95
Rot. Bonds5

About 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid

3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 66032315) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID66032315
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(CCC(=O)NC2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-10-2-3-11(8-14(10)17)4-7-15(19)18-13-6-5-12(9-13)16(20)21/h2-3,8,12-13H,4-7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyLSERVPRBMYJMHW-UHFFFAOYSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676009
cis-(1R,3S)-3-[3-(4-ethylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106321351
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid
CID 119229226
cis-(1S,3R)-3-(3-thiophen-3-ylpropanoylamino)cyclopentane-1-carboxylic acid
CID 120676488
cis-(1R,3S)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678903
cis-(1S,3R)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676845
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
cis-(1S,3R)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677149
3-(3-chloro-4-methylphenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propanamide
CID 24611977
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid (CID 66032315) is 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid is Cc1ccc(CCC(=O)NC2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is LSERVPRBMYJMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-2-3-11(8-14(10)17)4-7-15(19)18-13-6-5-12(9-13)16(20)21/h2-3,8,12-13H,4-7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66032315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).