4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C13H15FN2O4 — CID 61413322

IUPAC4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C13H15FN2O4/c1-16(8-9-2-4-10(14)5-3-9)13(20)15-11(17)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyBBEWBDLKSMQUQQ-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.36
Rot. Bonds5

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

4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 61413322) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID61413322
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C13H15FN2O4/c1-16(8-9-2-4-10(14)5-3-9)13(20)15-11(17)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyBBEWBDLKSMQUQQ-UHFFFAOYSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 61413322) is 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(Cc1ccc(F)cc1)C(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is BBEWBDLKSMQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-16(8-9-2-4-10(14)5-3-9)13(20)15-11(17)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 282.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 61413322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).