3-methyl-2-pyrrol-1-ylpentanoic acid

C10H15NO2 — CID 16784647

IUPAC3-methyl-2-pyrrol-1-ylpentanoic acid
SMILESCCC(C)C(C(=O)O)n1cccc1
InChIInChI=1S/C10H15NO2/c1-3-8(2)9(10(12)13)11-6-4-5-7-11/h4-9H,3H2,1-2H3,(H,12,13)
InChIKeyPKQHKIWRQMZUHQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.16
Rot. Bonds4

About 3-methyl-2-pyrrol-1-ylpentanoic acid

3-methyl-2-pyrrol-1-ylpentanoic acid (PubChem CID 16784647) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-methyl-2-pyrrol-1-ylpentanoic acid.

Molecular Properties

Compound Name3-methyl-2-pyrrol-1-ylpentanoic acid
PubChem CID16784647
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name3-methyl-2-pyrrol-1-ylpentanoic acid
SMILESCCC(C)C(C(=O)O)n1cccc1
InChIInChI=1S/C10H15NO2/c1-3-8(2)9(10(12)13)11-6-4-5-7-11/h4-9H,3H2,1-2H3,(H,12,13)
InChIKeyPKQHKIWRQMZUHQ-UHFFFAOYSA-N
XLogP2.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pyrrol-1-ylpentanoic acid?
The IUPAC name of 3-methyl-2-pyrrol-1-ylpentanoic acid (CID 16784647) is 3-methyl-2-pyrrol-1-ylpentanoic acid.
What is the SMILES notation for 3-methyl-2-pyrrol-1-ylpentanoic acid?
The canonical SMILES for 3-methyl-2-pyrrol-1-ylpentanoic acid is CCC(C)C(C(=O)O)n1cccc1.
What is the InChIKey of 3-methyl-2-pyrrol-1-ylpentanoic acid?
The InChIKey is PKQHKIWRQMZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-8(2)9(10(12)13)11-6-4-5-7-11/h4-9H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-pyrrol-1-ylpentanoic acid?
3-methyl-2-pyrrol-1-ylpentanoic acid has a molecular weight of 181.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyrrol-1-ylpentanoic acid is sourced from PubChem (CID 16784647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).