benzyl 4-amino-2,2-dimethyl-4-oxobutanoate

C13H17NO3 — CID 66875161

IUPACbenzyl 4-amino-2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,8-11(14)15)12(16)17-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,15)
InChIKeyHLWMKOZHPRRFJY-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.63
Rot. Bonds5

About benzyl 4-amino-2,2-dimethyl-4-oxobutanoate

benzyl 4-amino-2,2-dimethyl-4-oxobutanoate (PubChem CID 66875161) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 4-amino-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-2,2-dimethyl-4-oxobutanoate
PubChem CID66875161
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 4-amino-2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,8-11(14)15)12(16)17-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,15)
InChIKeyHLWMKOZHPRRFJY-UHFFFAOYSA-N
XLogP1.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
CID 22737298
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 2-amino-2-phenylpropanoate
CID 54322564

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of benzyl 4-amino-2,2-dimethyl-4-oxobutanoate (CID 66875161) is benzyl 4-amino-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for benzyl 4-amino-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for benzyl 4-amino-2,2-dimethyl-4-oxobutanoate is CC(C)(CC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-2,2-dimethyl-4-oxobutanoate?
The InChIKey is HLWMKOZHPRRFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,8-11(14)15)12(16)17-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,15).
What are the key properties of benzyl 4-amino-2,2-dimethyl-4-oxobutanoate?
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate has a molecular weight of 235.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 66875161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).