3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid

C16H19NO3 — CID 76906659

IUPAC3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCC2CCCC2)c1
InChIInChI=1S/C16H19NO3/c18-15(19)9-8-12-6-3-7-14(10-12)16(20)17-11-13-4-1-2-5-13/h3,6-10,13H,1-2,4-5,11H2,(H,17,20)(H,18,19)
InChIKeyCVXPRRARTGBAAY-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.70
Rot. Bonds5

About 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid

3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76906659) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76906659
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCC2CCCC2)c1
InChIInChI=1S/C16H19NO3/c18-15(19)9-8-12-6-3-7-14(10-12)16(20)17-11-13-4-1-2-5-13/h3,6-10,13H,1-2,4-5,11H2,(H,17,20)(H,18,19)
InChIKeyCVXPRRARTGBAAY-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.70
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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Related Compounds

3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid
CID 23642199
3-amino-N-(cyclobutylmethyl)benzamide
CID 43298160
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907236
N-(cyclopentylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43371334

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid (CID 76906659) is 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)NCC2CCCC2)c1.
What is the InChIKey of 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is CVXPRRARTGBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(19)9-8-12-6-3-7-14(10-12)16(20)17-11-13-4-1-2-5-13/h3,6-10,13H,1-2,4-5,11H2,(H,17,20)(H,18,19).
What are the key properties of 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid?
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).