methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate

C8H16NO2+ — CID 38988982

IUPACmethyl (3S)-1-methylpiperidin-1-ium-3-carboxylate
SMILESCOC(=O)[C@H]1CCC[NH+](C)C1
InChIInChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1
InChIKeyLLEOWWWENNCINW-ZETCQYMHSA-O
MW158.22 g/mol
LogP-0.92
Rot. Bonds1

About methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate

methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate (PubChem CID 38988982) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-methylpiperidin-1-ium-3-carboxylate
PubChem CID38988982
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Namemethyl (3S)-1-methylpiperidin-1-ium-3-carboxylate
SMILESCOC(=O)[C@H]1CCC[NH+](C)C1
InChIInChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1
InChIKeyLLEOWWWENNCINW-ZETCQYMHSA-O
XLogP-0.92
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate 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 (3S)-1-methylpiperidin-1-ium-3-carboxylate?
The IUPAC name of methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate (CID 38988982) is methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate is COC(=O)[C@H]1CCC[NH+](C)C1.
What is the InChIKey of methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate?
The InChIKey is LLEOWWWENNCINW-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1.
What are the key properties of methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate?
methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate has a molecular weight of 158.22 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-methylpiperidin-1-ium-3-carboxylate is sourced from PubChem (CID 38988982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).