3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid

C12H19NO2 — CID 81065461

IUPAC3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1c(C)ccc1C
InChIInChI=1S/C12H19NO2/c1-4-11(7-12(14)15)8-13-9(2)5-6-10(13)3/h5-6,11H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyDNCYBRMOTDKRMW-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.61
Rot. Bonds5

About 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid

3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid (PubChem CID 81065461) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid
PubChem CID81065461
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1c(C)ccc1C
InChIInChI=1S/C12H19NO2/c1-4-11(7-12(14)15)8-13-9(2)5-6-10(13)3/h5-6,11H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyDNCYBRMOTDKRMW-UHFFFAOYSA-N
XLogP2.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid?
The IUPAC name of 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid (CID 81065461) is 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid?
The canonical SMILES for 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid is CCC(CC(=O)O)Cn1c(C)ccc1C.
What is the InChIKey of 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid?
The InChIKey is DNCYBRMOTDKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-11(7-12(14)15)8-13-9(2)5-6-10(13)3/h5-6,11H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid?
3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrrol-1-yl)methyl]pentanoic acid is sourced from PubChem (CID 81065461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).