1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid

C13H21NO3 — CID 55166325

IUPAC1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C13H21NO3/c1-13(12(16)17)7-8-14(9-13)11(15)10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,16,17)
InChIKeyOEGPAAUWLZRWNT-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.89
Rot. Bonds2

About 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55166325) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55166325
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C13H21NO3/c1-13(12(16)17)7-8-14(9-13)11(15)10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,16,17)
InChIKeyOEGPAAUWLZRWNT-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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Related Compounds

1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146844
1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256328
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
3-methyl-1-[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256418
3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115731665
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[cyclohexyl(ethyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145564
1-[2-(cyclopentanecarbonylamino)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257319
1-(cyclohexanecarbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250882
3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256351
1-(3-methoxycarbonylpiperidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115535303

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 55166325) is 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCCCC2)C1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OEGPAAUWLZRWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(12(16)17)7-8-14(9-13)11(15)10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-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-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).