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

C14H14FNO3 — CID 54875274

IUPAC(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C14H14FNO3/c15-11-3-1-2-10(8-11)9-16(12-4-5-12)13(17)6-7-14(18)19/h1-3,6-8,12H,4-5,9H2,(H,18,19)/b7-6+
InChIKeyWJTMREAGUZGAAC-VOTSOKGWSA-N
MW263.27 g/mol
LogP1.96
Rot. Bonds5

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

(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 54875274) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID54875274
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C14H14FNO3/c15-11-3-1-2-10(8-11)9-16(12-4-5-12)13(17)6-7-14(18)19/h1-3,6-8,12H,4-5,9H2,(H,18,19)/b7-6+
InChIKeyWJTMREAGUZGAAC-VOTSOKGWSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-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)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
CID 54876800
2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115580461
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
N-cyclopropyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284923
4-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 60939318
N-cyclopropyl-3-(3-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 78851901
3-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methyl-3-phenylpropanamide
CID 119715345
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
N-benzyl-N-cyclopropylprop-2-enamide
CID 43616578

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid (CID 54875274) is (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WJTMREAGUZGAAC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-11-3-1-2-10(8-11)9-16(12-4-5-12)13(17)6-7-14(18)19/h1-3,6-8,12H,4-5,9H2,(H,18,19)/b7-6+.
What are the key properties of (E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 263.27 g/mol, XLogP of 1.96, 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-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).