1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C13H21NO3 — CID 103354754

IUPAC1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1CCC(CN2C(=O)CCC2C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyZSZYOZWWFZQNPT-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.89
Rot. Bonds3

About 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 103354754) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID103354754
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1CCC(CN2C(=O)CCC2C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyZSZYOZWWFZQNPT-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
5-oxo-1-(2-propylsulfonylethyl)pyrrolidine-2-carboxylic acid
CID 106726403
1-[(5,5-dimethyloxolan-2-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 116522331
1-(cyclopropylmethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 102549060
1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 19370197
5-oxo-1-pent-3-ynylpyrrolidine-2-carboxylic acid
CID 104808350
2-[1-(cyclopentylmethyl)-5-oxopyrrolidin-2-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
CID 139329270
4-[(1-methylpiperidin-4-yl)methyl]-5-oxomorpholine-3-carboxylic acid
CID 115102644
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 112590083
5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid
CID 64566108

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 103354754) is 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is CC1CCC(CN2C(=O)CCC2C(=O)O)CC1.
What is the InChIKey of 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is ZSZYOZWWFZQNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103354754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).