4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid

C13H23NO2 — CID 82235061

IUPAC4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(N2CCC(C)C2)CC1
InChIInChI=1S/C13H23NO2/c1-10-3-6-13(7-4-10,12(15)16)14-8-5-11(2)9-14/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyDFAHCPSNHRNRJV-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds2

About 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid

4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 82235061) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID82235061
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(N2CCC(C)C2)CC1
InChIInChI=1S/C13H23NO2/c1-10-3-6-13(7-4-10,12(15)16)14-8-5-11(2)9-14/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyDFAHCPSNHRNRJV-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid (CID 82235061) is 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(N2CCC(C)C2)CC1.
What is the InChIKey of 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is DFAHCPSNHRNRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10-3-6-13(7-4-10,12(15)16)14-8-5-11(2)9-14/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82235061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).