benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate

C17H23NO3 — CID 130457082

IUPACbenzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1CCCCC1=O
InChIInChI=1S/C17H23NO3/c1-13(2)16(18-11-7-6-10-15(18)19)17(20)21-12-14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3/t16-/m0/s1
InChIKeyCJQUWNJBOQLFJL-INIZCTEOSA-N
MW289.37 g/mol
LogP2.77
Rot. Bonds5

About benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate

benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate (PubChem CID 130457082) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
PubChem CID130457082
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1CCCCC1=O
InChIInChI=1S/C17H23NO3/c1-13(2)16(18-11-7-6-10-15(18)19)17(20)21-12-14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3/t16-/m0/s1
InChIKeyCJQUWNJBOQLFJL-INIZCTEOSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
CID 170063561
benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
CID 68766803
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)butanamide
CID 51100996
benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
CID 19993931
benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
CID 23322536
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
CID 178087078
2-(2-oxopiperidin-1-yl)-2-phenyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 56577878
7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
CID 174216671

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate (CID 130457082) is benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N1CCCCC1=O.
What is the InChIKey of benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate?
The InChIKey is CJQUWNJBOQLFJL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(2)16(18-11-7-6-10-15(18)19)17(20)21-12-14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate?
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate has a molecular weight of 289.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate is sourced from PubChem (CID 130457082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).