methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate

C13H17NO3 — CID 15185516

IUPACmethyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,12(16)17-3)11(15)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15)
InChIKeyUPZRYTMJJLIBLT-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate

methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate (PubChem CID 15185516) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
PubChem CID15185516
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,12(16)17-3)11(15)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15)
InChIKeyUPZRYTMJJLIBLT-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate 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

N-benzyl-N'-tert-butyl-2,2-dimethylpropanediamide
CID 108961541
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
N-benzyl-2-methyl-2-(methylamino)propanamide
CID 62834477
N-benzyl-2,2-dimethyl-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108961574
3-amino-N-benzyl-2,2-dimethoxypropanamide
CID 89307343
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
N-benzyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108961605
2,2-dimethyl-N-(2-phenylethyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963643
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
N-benzyl-2-ethyl-2-methylpentanamide
CID 135208385
CID 91131464
CID 91131464

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate (CID 15185516) is methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate is COC(=O)C(C)(C)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is UPZRYTMJJLIBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,12(16)17-3)11(15)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate?
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 235.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 15185516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).