4-[benzyl(methyl)amino]-4-oxobutanoic acid

C12H15NO3 — CID 845833

IUPAC4-[benzyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C12H15NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyQVLQRCDRWHFXRF-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.51
Rot. Bonds5

About 4-[benzyl(methyl)amino]-4-oxobutanoic acid

4-[benzyl(methyl)amino]-4-oxobutanoic acid (PubChem CID 845833) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-4-oxobutanoic acid
PubChem CID845833
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[benzyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C12H15NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyQVLQRCDRWHFXRF-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-4-oxobutanoic acid (CID 845833) is 4-[benzyl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-4-oxobutanoic acid is CN(Cc1ccccc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[benzyl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is QVLQRCDRWHFXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[benzyl(methyl)amino]-4-oxobutanoic acid?
4-[benzyl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 845833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).