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

C13H14FNO3 — CID 54874794

IUPAC(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(Cc1cccc(F)c1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14FNO3/c1-2-15(12(16)6-7-13(17)18)9-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H,17,18)/b7-6+
InChIKeyPIBFCKFGRAOPEK-VOTSOKGWSA-N
MW251.26 g/mol
LogP1.82
Rot. Bonds5

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

(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 54874794) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID54874794
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(Cc1cccc(F)c1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14FNO3/c1-2-15(12(16)6-7-13(17)18)9-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H,17,18)/b7-6+
InChIKeyPIBFCKFGRAOPEK-VOTSOKGWSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.82
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
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
phenyl N-ethyl-N-[(3-fluorophenyl)methyl]carbamate
CID 60655409
(2R)-2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]propanamide
CID 78973383
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid
CID 39364476
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 55036056
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 60655580
3-[ethyl-[(3-fluorophenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550301

Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid (CID 54874794) is (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid is CCN(Cc1cccc(F)c1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is PIBFCKFGRAOPEK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-15(12(16)6-7-13(17)18)9-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54874794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).