benzyl 4-amino-3,3-dimethyl-4-oxobutanoate

C13H17NO3 — CID 160826290

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

About benzyl 4-amino-3,3-dimethyl-4-oxobutanoate

benzyl 4-amino-3,3-dimethyl-4-oxobutanoate (PubChem CID 160826290) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 4-amino-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-3,3-dimethyl-4-oxobutanoate
PubChem CID160826290
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 4-amino-3,3-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C13H17NO3/c1-13(2,12(14)16)8-11(15)17-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,16)
InChIKeyXDTLVIPXDFFBSI-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 (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
CID 167685003
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 2-chloroacetate
CID 8786
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 3,3-dimethylhept-6-enoate
CID 158520959

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of benzyl 4-amino-3,3-dimethyl-4-oxobutanoate (CID 160826290) is benzyl 4-amino-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for benzyl 4-amino-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for benzyl 4-amino-3,3-dimethyl-4-oxobutanoate is CC(C)(CC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 4-amino-3,3-dimethyl-4-oxobutanoate?
The InChIKey is XDTLVIPXDFFBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,12(14)16)8-11(15)17-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,16).
What are the key properties of benzyl 4-amino-3,3-dimethyl-4-oxobutanoate?
benzyl 4-amino-3,3-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-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 160826290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).