methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride

C12H18ClNO2 — CID 10243524

IUPACmethyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride
SMILESCOC(=O)C1=C[N+](C)=C[C@H]2[C@@H]1CC[C@@H]2C.[Cl-]
InChIInChI=1S/C12H18NO2.ClH/c1-8-4-5-9-10(8)6-13(2)7-11(9)12(14)15-3;/h6-10H,4-5H2,1-3H3;1H/q+1;/p-1/t8-,9-,10+;/m0./s1
InChIKeyCVMXZVYHWLNNIR-OAINAWNSSA-M
MW243.73 g/mol
LogP-1.56
Rot. Bonds1

About methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride

methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride (PubChem CID 10243524) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride.

Molecular Properties

Compound Namemethyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride
PubChem CID10243524
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namemethyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride
SMILESCOC(=O)C1=C[N+](C)=C[C@H]2[C@@H]1CC[C@@H]2C.[Cl-]
InChIInChI=1S/C12H18NO2.ClH/c1-8-4-5-9-10(8)6-13(2)7-11(9)12(14)15-3;/h6-10H,4-5H2,1-3H3;1H/q+1;/p-1/t8-,9-,10+;/m0./s1
InChIKeyCVMXZVYHWLNNIR-OAINAWNSSA-M
XLogP-1.56
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride 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

methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 148550423
methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
8-O-tert-butyl 2-O-methyl bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 154455551
methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652225
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652279
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163046495
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate
CID 58617168
methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652262
methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
CID 141155495

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride?
The IUPAC name of methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride (CID 10243524) is methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride.
What is the SMILES notation for methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride?
The canonical SMILES for methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride is COC(=O)C1=C[N+](C)=C[C@H]2[C@@H]1CC[C@@H]2C.[Cl-].
What is the InChIKey of methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride?
The InChIKey is CVMXZVYHWLNNIR-OAINAWNSSA-M. The full InChI is InChI=1S/C12H18NO2.ClH/c1-8-4-5-9-10(8)6-13(2)7-11(9)12(14)15-3;/h6-10H,4-5H2,1-3H3;1H/q+1;/p-1/t8-,9-,10+;/m0./s1.
What are the key properties of methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride?
methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride has a molecular weight of 243.73 g/mol, XLogP of -1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride is sourced from PubChem (CID 10243524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).