dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate

C15H18NO4+ — CID 14979769

IUPACdimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC([n+]2ccccc2)=CC[C@H]1C(=O)OC
InChIInChI=1S/C15H18NO4/c1-19-14(17)12-7-6-11(10-13(12)15(18)20-2)16-8-4-3-5-9-16/h3-6,8-9,12-13H,7,10H2,1-2H3/q+1/t12-,13+/m1/s1
InChIKeyMIPXPTWPTMBRAP-OLZOCXBDSA-N
MW276.31 g/mol
LogP1.19
Rot. Bonds3

About dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 14979769) has the molecular formula C15H18NO4+ and a molecular weight of 276.31 g/mol. Its IUPAC name is dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID14979769
Molecular FormulaC15H18NO4+
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Namedimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC([n+]2ccccc2)=CC[C@H]1C(=O)OC
InChIInChI=1S/C15H18NO4/c1-19-14(17)12-7-6-11(10-13(12)15(18)20-2)16-8-4-3-5-9-16/h3-6,8-9,12-13H,7,10H2,1-2H3/q+1/t12-,13+/m1/s1
InChIKeyMIPXPTWPTMBRAP-OLZOCXBDSA-N
XLogP1.19
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate 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 (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
CID 10473429
(1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 102094924
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate
CID 10428772
2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426654
2-[(4R,5R)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426655
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate (CID 14979769) is dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1CC([n+]2ccccc2)=CC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is MIPXPTWPTMBRAP-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18NO4/c1-19-14(17)12-7-6-11(10-13(12)15(18)20-2)16-8-4-3-5-9-16/h3-6,8-9,12-13H,7,10H2,1-2H3/q+1/t12-,13+/m1/s1.
What are the key properties of dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 276.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 14979769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).