ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate

C13H16FNO3 — CID 60637699

IUPACethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-18-13(17)8-7-12(16)15-9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyRDJGDZCGBRYLQN-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.79
Rot. Bonds6

About ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate

ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate (PubChem CID 60637699) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
PubChem CID60637699
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-18-13(17)8-7-12(16)15-9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyRDJGDZCGBRYLQN-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
N'-[(4-fluorophenyl)methyl]-2-methylpentanediamide
CID 68558290
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530680
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
N-[(4-fluorophenyl)methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 9393708
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766
N-[(4-fluorophenyl)methyl]-5-hydroxypentanamide
CID 79199621

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate (CID 60637699) is ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate?
The InChIKey is RDJGDZCGBRYLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-18-13(17)8-7-12(16)15-9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate?
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate has a molecular weight of 253.27 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 60637699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).