(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid

C9H13NO2 — CID 42282051

IUPAC(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cccc1
InChIInChI=1S/C9H13NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-8H,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyHAWLRFHCZBAAQG-QMMMGPOBSA-N
MW167.21 g/mol
LogP1.77
Rot. Bonds3

About (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid

(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid (PubChem CID 42282051) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid
PubChem CID42282051
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cccc1
InChIInChI=1S/C9H13NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-8H,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyHAWLRFHCZBAAQG-QMMMGPOBSA-N
XLogP1.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid?
The IUPAC name of (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid (CID 42282051) is (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid?
The canonical SMILES for (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid is CC(C)[C@@H](C(=O)O)n1cccc1.
What is the InChIKey of (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid?
The InChIKey is HAWLRFHCZBAAQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-8H,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid?
(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 42282051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).