3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid

C16H21ClN2O3 — CID 122017047

IUPAC3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H21ClN2O3/c1-19(8-7-15(20)21)16(22)18-14-6-5-12(10-14)11-3-2-4-13(17)9-11/h2-4,9,12,14H,5-8,10H2,1H3,(H,18,22)(H,20,21)
InChIKeyIIXWMTVVOLSEQO-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.09
Rot. Bonds5

About 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid

3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122017047) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
PubChem CID122017047
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H21ClN2O3/c1-19(8-7-15(20)21)16(22)18-14-6-5-12(10-14)11-3-2-4-13(17)9-11/h2-4,9,12,14H,5-8,10H2,1H3,(H,18,22)(H,20,21)
InChIKeyIIXWMTVVOLSEQO-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid (CID 122017047) is 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NC1CCC(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is IIXWMTVVOLSEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-19(8-7-15(20)21)16(22)18-14-6-5-12(10-14)11-3-2-4-13(17)9-11/h2-4,9,12,14H,5-8,10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid?
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 324.81 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122017047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).