4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid

C13H16FNO3 — CID 39356232

IUPAC4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1F)C(=O)CCC(=O)O
InChIInChI=1S/C13H16FNO3/c1-2-15(12(16)7-8-13(17)18)9-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyIEYOWNBGPBIALQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.04
Rot. Bonds6

About 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid

4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 39356232) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID39356232
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1F)C(=O)CCC(=O)O
InChIInChI=1S/C13H16FNO3/c1-2-15(12(16)7-8-13(17)18)9-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyIEYOWNBGPBIALQ-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid (CID 39356232) is 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid is CCN(Cc1ccccc1F)C(=O)CCC(=O)O.
What is the InChIKey of 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is IEYOWNBGPBIALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-15(12(16)7-8-13(17)18)9-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39356232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).