1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

C13H21NO3 — CID 6618809

IUPAC1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(=O)N2CCCC2C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyNEUVWQJMMCZVDI-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.89
Rot. Bonds2

About 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 6618809) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID6618809
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(=O)N2CCCC2C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyNEUVWQJMMCZVDI-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (CID 6618809) is 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is CC1CCC(C(=O)N2CCCC2C(=O)O)CC1.
What is the InChIKey of 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NEUVWQJMMCZVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6618809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).