3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid

C16H19NO3 — CID 77109183

IUPAC3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
SMILESCc1ccccc1C=CC(=O)NC1CCC(C(=O)O)C1
InChIInChI=1S/C16H19NO3/c1-11-4-2-3-5-12(11)7-9-15(18)17-14-8-6-13(10-14)16(19)20/h2-5,7,9,13-14H,6,8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCAIRQZGMPJWZNJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.38
Rot. Bonds4

About 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid

3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid (PubChem CID 77109183) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
PubChem CID77109183
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
SMILESCc1ccccc1C=CC(=O)NC1CCC(C(=O)O)C1
InChIInChI=1S/C16H19NO3/c1-11-4-2-3-5-12(11)7-9-15(18)17-14-8-6-13(10-14)16(19)20/h2-5,7,9,13-14H,6,8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCAIRQZGMPJWZNJ-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid (CID 77109183) is 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid is Cc1ccccc1C=CC(=O)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is CAIRQZGMPJWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-4-2-3-5-12(11)7-9-15(18)17-14-8-6-13(10-14)16(19)20/h2-5,7,9,13-14H,6,8,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77109183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).