1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C13H21NO3 — CID 55013515

IUPAC1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1CCCCC1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H21NO3/c1-9-4-2-3-5-10(9)7-14-8-11(13(16)17)6-12(14)15/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyRWMPAGSUQOGYMG-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds3

About 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 55013515) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID55013515
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1CCCCC1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H21NO3/c1-9-4-2-3-5-10(9)7-14-8-11(13(16)17)6-12(14)15/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyRWMPAGSUQOGYMG-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 55013515) is 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CC1CCCCC1CN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RWMPAGSUQOGYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-4-2-3-5-10(9)7-14-8-11(13(16)17)6-12(14)15/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55013515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).