(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid

C15H17NO3 — CID 39360084

IUPAC(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1cccc(CN(C(=O)/C=C/C(=O)O)C2CC2)c1
InChIInChI=1S/C15H17NO3/c1-11-3-2-4-12(9-11)10-16(13-5-6-13)14(17)7-8-15(18)19/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,19)/b8-7+
InChIKeyROYFGVFKWXAXDU-BQYQJAHWSA-N
MW259.31 g/mol
LogP2.13
Rot. Bonds5

About (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid

(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 39360084) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID39360084
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1cccc(CN(C(=O)/C=C/C(=O)O)C2CC2)c1
InChIInChI=1S/C15H17NO3/c1-11-3-2-4-12(9-11)10-16(13-5-6-13)14(17)7-8-15(18)19/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,19)/b8-7+
InChIKeyROYFGVFKWXAXDU-BQYQJAHWSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875274
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
1-(aminomethyl)-N-cyclopropyl-N-[(3-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 115452811
5-bromo-N-cyclopropyl-N-[(3-methylphenyl)methyl]pentanamide
CID 107909347
3-amino-N-cyclopropyl-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66009589
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
N-cyclopropyl-3-(3-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 78851901
5-bromo-N-cyclopropyl-4-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 79987448
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117042985

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid (CID 39360084) is (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid is Cc1cccc(CN(C(=O)/C=C/C(=O)O)C2CC2)c1.
What is the InChIKey of (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ROYFGVFKWXAXDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-3-2-4-12(9-11)10-16(13-5-6-13)14(17)7-8-15(18)19/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,19)/b8-7+.
What are the key properties of (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39360084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).