benzyl 4-amino-4-oxobutanoate

C11H13NO3 — CID 21470073

IUPACbenzyl 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO3/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,12,13)
InChIKeyZLSTXEBTAJKDKH-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.00
Rot. Bonds5

About benzyl 4-amino-4-oxobutanoate

benzyl 4-amino-4-oxobutanoate (PubChem CID 21470073) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is benzyl 4-amino-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-4-oxobutanoate
PubChem CID21470073
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namebenzyl 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO3/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,12,13)
InChIKeyZLSTXEBTAJKDKH-UHFFFAOYSA-N
XLogP1.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 4-amino-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl butyrate
CID 7650
Benzyl 2-cyanoacetate
CID 560818
Gamma-aminobutyric acid benzyl ester hydrochloride
CID 18707498
Benzyl 3-aminopropanoate hydrochloride
CID 19434764
Benzyl 5-amino-4-oxopentanoate
CID 9964521
Benzyl 3-aminopropanoate
CID 1116164
Butanedioic acid, methyl phenylmethyl ester
CID 528264
3-Furamide, tetrahydro-5-oxo-2-phenyl-
CID 25940
Benzyl 5-aminopentanoate hydrochloride
CID 19918720
Benzyl 6-aminohexanoate hydrochloride
CID 67401791
Benzyl 4-[(2-iodoacetyl)amino]butanoate
CID 85907522
gamma-Aminobutyric acid benzyl ester
CID 1605515

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-4-oxobutanoate?
The IUPAC name of benzyl 4-amino-4-oxobutanoate (CID 21470073) is benzyl 4-amino-4-oxobutanoate.
What is the SMILES notation for benzyl 4-amino-4-oxobutanoate?
The canonical SMILES for benzyl 4-amino-4-oxobutanoate is NC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-4-oxobutanoate?
The InChIKey is ZLSTXEBTAJKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,12,13).
What are the key properties of benzyl 4-amino-4-oxobutanoate?
benzyl 4-amino-4-oxobutanoate has a molecular weight of 207.23 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-4-oxobutanoate is sourced from PubChem (CID 21470073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).