4-cyclobutyl-1-methylpyrrole-2-carboxylic acid

C10H13NO2 — CID 84656953

IUPAC4-cyclobutyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C2CCC2)cc1C(=O)O
InChIInChI=1S/C10H13NO2/c1-11-6-8(7-3-2-4-7)5-9(11)10(12)13/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyOTYMCAIMPLOIDU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.99
Rot. Bonds2

About 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid

4-cyclobutyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 84656953) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclobutyl-1-methylpyrrole-2-carboxylic acid
PubChem CID84656953
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-cyclobutyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C2CCC2)cc1C(=O)O
InChIInChI=1S/C10H13NO2/c1-11-6-8(7-3-2-4-7)5-9(11)10(12)13/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyOTYMCAIMPLOIDU-UHFFFAOYSA-N
XLogP1.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid
CID 65018296
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
4-fluoro-1-methylpyrrole-2-carboxylic acid
CID 84648823
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid
CID 63010346
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
CID 82752043
1-methyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrole-2-carboxylic acid
CID 66478199
4-[(1R)-1-hydroxyethyl]-1-methylpyrrole-2-carboxylic acid
CID 82758942

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid (CID 84656953) is 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid is Cn1cc(C2CCC2)cc1C(=O)O.
What is the InChIKey of 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is OTYMCAIMPLOIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11-6-8(7-3-2-4-7)5-9(11)10(12)13/h5-7H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid?
4-cyclobutyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 84656953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).