(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid

C11H19NO3 — CID 163629612

IUPAC(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid
SMILESCC([C@H]1CN2CCC1CC2)[C@H](O)C(=O)O
InChIInChI=1S/C11H19NO3/c1-7(10(13)11(14)15)9-6-12-4-2-8(9)3-5-12/h7-10,13H,2-6H2,1H3,(H,14,15)/t7?,9-,10+/m1/s1
InChIKeyHUYCFYLNJTZCAA-MKSVKPQVSA-N
MW213.28 g/mol
LogP0.41
Rot. Bonds3

About (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid

(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid (PubChem CID 163629612) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid
PubChem CID163629612
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid
SMILESCC([C@H]1CN2CCC1CC2)[C@H](O)C(=O)O
InChIInChI=1S/C11H19NO3/c1-7(10(13)11(14)15)9-6-12-4-2-8(9)3-5-12/h7-10,13H,2-6H2,1H3,(H,14,15)/t7?,9-,10+/m1/s1
InChIKeyHUYCFYLNJTZCAA-MKSVKPQVSA-N
XLogP0.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid (CID 163629612) is (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid is CC([C@H]1CN2CCC1CC2)[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid?
The InChIKey is HUYCFYLNJTZCAA-MKSVKPQVSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(10(13)11(14)15)9-6-12-4-2-8(9)3-5-12/h7-10,13H,2-6H2,1H3,(H,14,15)/t7?,9-,10+/m1/s1.
What are the key properties of (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid?
(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid is sourced from PubChem (CID 163629612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).