methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate

C12H21NO3 — CID 167608778

IUPACmethyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CC1CCC(C)(C)NC1=O
InChIInChI=1S/C12H21NO3/c1-8(11(15)16-4)7-9-5-6-12(2,3)13-10(9)14/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9?/m0/s1
InChIKeyCHWOBNRXFYRKMY-IENPIDJESA-N
MW227.30 g/mol
LogP1.49
Rot. Bonds3

About methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate

methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate (PubChem CID 167608778) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate
PubChem CID167608778
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CC1CCC(C)(C)NC1=O
InChIInChI=1S/C12H21NO3/c1-8(11(15)16-4)7-9-5-6-12(2,3)13-10(9)14/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9?/m0/s1
InChIKeyCHWOBNRXFYRKMY-IENPIDJESA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate (CID 167608778) is methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate is COC(=O)[C@@H](C)CC1CCC(C)(C)NC1=O.
What is the InChIKey of methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate?
The InChIKey is CHWOBNRXFYRKMY-IENPIDJESA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(11(15)16-4)7-9-5-6-12(2,3)13-10(9)14/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate?
methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate has a molecular weight of 227.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate is sourced from PubChem (CID 167608778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).