(3S)-3-pyridin-3-ylbutanoic acid

C9H11NO2 — CID 28791591

IUPAC(3S)-3-pyridin-3-ylbutanoic acid
SMILESC[C@@H](CC(=O)O)c1cccnc1
InChIInChI=1S/C9H11NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h2-4,6-7H,5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeySHXGPDZSJHUZIH-ZETCQYMHSA-N
MW165.19 g/mol
LogP1.66
Rot. Bonds3

About (3S)-3-pyridin-3-ylbutanoic acid

(3S)-3-pyridin-3-ylbutanoic acid (PubChem CID 28791591) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (3S)-3-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-pyridin-3-ylbutanoic acid
PubChem CID28791591
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(3S)-3-pyridin-3-ylbutanoic acid
SMILESC[C@@H](CC(=O)O)c1cccnc1
InChIInChI=1S/C9H11NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h2-4,6-7H,5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeySHXGPDZSJHUZIH-ZETCQYMHSA-N
XLogP1.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyridin-3-ylbutanoic acid?
The IUPAC name of (3S)-3-pyridin-3-ylbutanoic acid (CID 28791591) is (3S)-3-pyridin-3-ylbutanoic acid.
What is the SMILES notation for (3S)-3-pyridin-3-ylbutanoic acid?
The canonical SMILES for (3S)-3-pyridin-3-ylbutanoic acid is C[C@@H](CC(=O)O)c1cccnc1.
What is the InChIKey of (3S)-3-pyridin-3-ylbutanoic acid?
The InChIKey is SHXGPDZSJHUZIH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h2-4,6-7H,5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3-pyridin-3-ylbutanoic acid?
(3S)-3-pyridin-3-ylbutanoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 28791591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).