benzyl 5-amino-2,2-dimethyl-5-oxopentanoate

C14H19NO3 — CID 167080200

IUPACbenzyl 5-amino-2,2-dimethyl-5-oxopentanoate
SMILESCC(C)(CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,9-8-12(15)16)13(17)18-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,15,16)
InChIKeyJHMLUEXQKPEAHY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.02
Rot. Bonds6

About benzyl 5-amino-2,2-dimethyl-5-oxopentanoate

benzyl 5-amino-2,2-dimethyl-5-oxopentanoate (PubChem CID 167080200) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl 5-amino-2,2-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-amino-2,2-dimethyl-5-oxopentanoate
PubChem CID167080200
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl 5-amino-2,2-dimethyl-5-oxopentanoate
SMILESCC(C)(CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,9-8-12(15)16)13(17)18-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,15,16)
InChIKeyJHMLUEXQKPEAHY-UHFFFAOYSA-N
XLogP2.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
CID 162747304
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2,2-dimethyl-5-oxopentanoate?
The IUPAC name of benzyl 5-amino-2,2-dimethyl-5-oxopentanoate (CID 167080200) is benzyl 5-amino-2,2-dimethyl-5-oxopentanoate.
What is the SMILES notation for benzyl 5-amino-2,2-dimethyl-5-oxopentanoate?
The canonical SMILES for benzyl 5-amino-2,2-dimethyl-5-oxopentanoate is CC(C)(CCC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-amino-2,2-dimethyl-5-oxopentanoate?
The InChIKey is JHMLUEXQKPEAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,9-8-12(15)16)13(17)18-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,15,16).
What are the key properties of benzyl 5-amino-2,2-dimethyl-5-oxopentanoate?
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate has a molecular weight of 249.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2,2-dimethyl-5-oxopentanoate is sourced from PubChem (CID 167080200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).