dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate

C12H22NO4+ — CID 7060778

IUPACdimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)[NH+]1CCC(C)CC1
InChIInChI=1S/C12H21NO4/c1-9-4-6-13(7-5-9)10(12(15)17-3)8-11(14)16-2/h9-10H,4-8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyYPFOWLLRKPTPRH-JTQLQIEISA-O
MW244.31 g/mol
LogP-0.59
Rot. Bonds4

About dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate

dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate (PubChem CID 7060778) has the molecular formula C12H22NO4+ and a molecular weight of 244.31 g/mol. Its IUPAC name is dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate
PubChem CID7060778
Molecular FormulaC12H22NO4+
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Namedimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)[NH+]1CCC(C)CC1
InChIInChI=1S/C12H21NO4/c1-9-4-6-13(7-5-9)10(12(15)17-3)8-11(14)16-2/h9-10H,4-8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyYPFOWLLRKPTPRH-JTQLQIEISA-O
XLogP-0.59
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate
CID 7060736
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate
CID 18801785
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate
CID 104941132
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-(oxolan-2-yl)butanedioate
CID 3877780
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492
dimethyl 2-phosphanylbutanedioate
CID 57266092

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate?
The IUPAC name of dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate (CID 7060778) is dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate is COC(=O)C[C@@H](C(=O)OC)[NH+]1CCC(C)CC1.
What is the InChIKey of dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate?
The InChIKey is YPFOWLLRKPTPRH-JTQLQIEISA-O. The full InChI is InChI=1S/C12H21NO4/c1-9-4-6-13(7-5-9)10(12(15)17-3)8-11(14)16-2/h9-10H,4-8H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate?
dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate has a molecular weight of 244.31 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate is sourced from PubChem (CID 7060778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).