2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid

C13H19NO4 — CID 54050230

IUPAC2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCc1c(C)c(O)n(C2CCCCC2C(=O)O)c1O
InChIInChI=1S/C13H19NO4/c1-7-8(2)12(16)14(11(7)15)10-6-4-3-5-9(10)13(17)18/h9-10,15-16H,3-6H2,1-2H3,(H,17,18)
InChIKeyLSJIPELTQNYRQD-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.33
Rot. Bonds2

About 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid

2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 54050230) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID54050230
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCc1c(C)c(O)n(C2CCCCC2C(=O)O)c1O
InChIInChI=1S/C13H19NO4/c1-7-8(2)12(16)14(11(7)15)10-6-4-3-5-9(10)13(17)18/h9-10,15-16H,3-6H2,1-2H3,(H,17,18)
InChIKeyLSJIPELTQNYRQD-UHFFFAOYSA-N
XLogP2.33
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 140693285
(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
CID 7758382
2-(3,3-dimethylazetidin-1-yl)cyclohexane-1-carboxylic acid
CID 79695533
1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 75987984
2-(2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 64817616
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
CID 65286391
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-(8-azaspiro[4.5]decan-8-yl)cycloheptane-1-carboxylic acid
CID 63161343
2-[4-(dimethylamino)piperidin-1-yl]cycloheptane-1-carboxylic acid
CID 55146891
2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid
CID 104570460

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid (CID 54050230) is 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid is Cc1c(C)c(O)n(C2CCCCC2C(=O)O)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is LSJIPELTQNYRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-8(2)12(16)14(11(7)15)10-6-4-3-5-9(10)13(17)18/h9-10,15-16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid?
2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54050230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).