(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid

C15H17NO3 — CID 113396977

IUPAC(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC2CC2C)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H17NO3/c1-9-7-12(15(19)16-13-8-10(13)2)4-3-11(9)5-6-14(17)18/h3-7,10,13H,8H2,1-2H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyGETJMUUJTYATDA-AATRIKPKSA-N
MW259.31 g/mol
LogP2.23
Rot. Bonds4

About (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 113396977) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID113396977
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC2CC2C)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H17NO3/c1-9-7-12(15(19)16-13-8-10(13)2)4-3-11(9)5-6-14(17)18/h3-7,10,13H,8H2,1-2H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyGETJMUUJTYATDA-AATRIKPKSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]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

3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-amino-N-(2-methylcyclopropyl)benzamide
CID 62399086
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76928424
6-bromo-N-(2-methylcyclopropyl)naphthalene-2-carboxamide
CID 113278363
3-[4-(cyclopentylcarbamoyl)-2-fluorophenyl]prop-2-enoic acid
CID 76913934
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
4-iodo-N-(2-methylcyclopropyl)benzamide
CID 58185353
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid (CID 113396977) is (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid is Cc1cc(C(=O)NC2CC2C)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is GETJMUUJTYATDA-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-7-12(15(19)16-13-8-10(13)2)4-3-11(9)5-6-14(17)18/h3-7,10,13H,8H2,1-2H3,(H,16,19)(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 113396977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).