benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate

C13H17NO3 — CID 155220245

IUPACbenzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(2)14(3)12(15)13(16)17-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyFXXXATBVKJZEEW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds3

About benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate

benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate (PubChem CID 155220245) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
PubChem CID155220245
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(2)14(3)12(15)13(16)17-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyFXXXATBVKJZEEW-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid
CID 91242324
benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
CID 22178508
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate?
The IUPAC name of benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate (CID 155220245) is benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate?
The canonical SMILES for benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate is CC(C)N(C)C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate?
The InChIKey is FXXXATBVKJZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(2)14(3)12(15)13(16)17-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate?
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 155220245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).