(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid

C14H15NO3 — CID 94230826

IUPAC(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)C2CC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H15NO3/c1-9-8-12(15-14(18)11-2-3-11)6-4-10(9)5-7-13(16)17/h4-8,11H,2-3H2,1H3,(H,15,18)(H,16,17)/b7-5+
InChIKeyNHOSORKAZIEHBP-FNORWQNLSA-N
MW245.28 g/mol
LogP2.44
Rot. Bonds4

About (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid (PubChem CID 94230826) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
PubChem CID94230826
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)C2CC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H15NO3/c1-9-8-12(15-14(18)11-2-3-11)6-4-10(9)5-7-13(16)17/h4-8,11H,2-3H2,1H3,(H,15,18)(H,16,17)/b7-5+
InChIKeyNHOSORKAZIEHBP-FNORWQNLSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(cyclopropanecarbonylamino)-2-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-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022373
methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
CID 126716987
N-(4-methyl-3-piperidin-4-ylphenyl)cyclopropanecarboxamide
CID 86235737
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937084
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid (CID 94230826) is (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid is Cc1cc(NC(=O)C2CC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is NHOSORKAZIEHBP-FNORWQNLSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-8-12(15-14(18)11-2-3-11)6-4-10(9)5-7-13(16)17/h4-8,11H,2-3H2,1H3,(H,15,18)(H,16,17)/b7-5+.
What are the key properties of (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 94230826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).