3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid

C15H17NO3 — CID 77064879

IUPAC3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)N(C)C1CC1
InChIInChI=1S/C15H17NO3/c1-10-3-4-11(5-8-14(17)18)9-13(10)15(19)16(2)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyVJUOKWTWUAMQPL-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.33
Rot. Bonds4

About 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid

3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 77064879) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID77064879
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)N(C)C1CC1
InChIInChI=1S/C15H17NO3/c1-10-3-4-11(5-8-14(17)18)9-13(10)15(19)16(2)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyVJUOKWTWUAMQPL-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 109375168
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77064725
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
N-(4-aminocyclohexyl)-N,2,5-trimethylbenzamide
CID 79121701
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
5-amino-N-cyclopentyl-N,2-dimethylbenzamide
CID 61291157
5-amino-N-cyclooctyl-N,2-dimethylbenzamide
CID 120629477
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid (CID 77064879) is 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1C(=O)N(C)C1CC1.
What is the InChIKey of 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is VJUOKWTWUAMQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-3-4-11(5-8-14(17)18)9-13(10)15(19)16(2)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77064879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).