methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate

C13H23NO2 — CID 178148069

IUPACmethyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCC(C)C2)CC1
InChIInChI=1S/C13H23NO2/c1-10-7-8-14(9-10)12-5-3-11(4-6-12)13(15)16-2/h10-12H,3-9H2,1-2H3
InChIKeyPNWALSDUSBSZSC-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.06
Rot. Bonds2

About methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate

methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 178148069) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
PubChem CID178148069
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCC(C)C2)CC1
InChIInChI=1S/C13H23NO2/c1-10-7-8-14(9-10)12-5-3-11(4-6-12)13(15)16-2/h10-12H,3-9H2,1-2H3
InChIKeyPNWALSDUSBSZSC-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-methylpyrrolidine;ethane
CID 176992470
methyl 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 145006373
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
methyl 1-(3-methylpiperidine-1-carbonyl)piperidine-4-carboxylate
CID 79162947
methyl 1-piperidin-4-ylpiperidine-3-carboxylate
CID 44607682
1-cyclohexyl-3-methylpyrrolidine
CID 13402657
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
ethyl 4-[(1-cyclopropylpyrrolidin-3-yl)amino]cyclohexane-1-carboxylate
CID 62981321
methyl 1-(oxan-3-yl)pyrrolidine-3-carboxylate
CID 103738651
1-cyclopropyl-3-methylpiperidine-4-carboxylic acid
CID 83846866
methyl 1-(ethylamino)-3-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79641407
methyl 1-[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252670

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate (CID 178148069) is methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(N2CCC(C)C2)CC1.
What is the InChIKey of methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is PNWALSDUSBSZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10-7-8-14(9-10)12-5-3-11(4-6-12)13(15)16-2/h10-12H,3-9H2,1-2H3.
What are the key properties of methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate?
methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 178148069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).