4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid

C13H21NO4 — CID 90802821

IUPAC4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CC2CCCCC2)CN1C(=O)O
InChIInChI=1S/C13H21NO4/c15-12(16)11-7-10(8-14(11)13(17)18)6-9-4-2-1-3-5-9/h9-11H,1-8H2,(H,15,16)(H,17,18)
InChIKeyQMWXCNZQZRVOGS-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.41
Rot. Bonds3

About 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid

4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 90802821) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID90802821
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CC2CCCCC2)CN1C(=O)O
InChIInChI=1S/C13H21NO4/c15-12(16)11-7-10(8-14(11)13(17)18)6-9-4-2-1-3-5-9/h9-11H,1-8H2,(H,15,16)(H,17,18)
InChIKeyQMWXCNZQZRVOGS-UHFFFAOYSA-N
XLogP2.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-4-(2-cyclobutylethyl)pyrrolidine-1,2-dicarboxylic acid
CID 141105885
(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713322
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
CID 57440863
(2S,4S)-1-(cyclopentylmethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713739
4-piperidin-1-ylpyrrolidine-1,2-dicarboxylic acid
CID 139534258
(3S,5R)-5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid
CID 124562741
(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 167711509
(2S,4R)-1-(cycloheptanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55262089
(2S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63657175
(2R,4R)-1-(2-cyclopentylethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000176
carbanide;bis(cyclopentane);cyclopentylmethylcyclopentane;bis(iron(2+))
CID 162297269
cyclopentadecylmethylcyclopentadecane
CID 91804599

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid (CID 90802821) is 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid is O=C(O)C1CC(CC2CCCCC2)CN1C(=O)O.
What is the InChIKey of 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is QMWXCNZQZRVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-12(16)11-7-10(8-14(11)13(17)18)6-9-4-2-1-3-5-9/h9-11H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid?
4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 90802821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).