(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid

C8H11NO3 — CID 122422919

IUPAC(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
SMILESO=C(O)N1[C@@H]2C=C[C@H]1CC(O)C2
InChIInChI=1S/C8H11NO3/c10-7-3-5-1-2-6(4-7)9(5)8(11)12/h1-2,5-7,10H,3-4H2,(H,11,12)/t5-,6+,7?
InChIKeyQROXCUDNVDCYMT-MEKDEQNOSA-N
MW169.18 g/mol
LogP0.43
Rot. Bonds

About (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid

(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid (PubChem CID 122422919) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
PubChem CID122422919
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
SMILESO=C(O)N1[C@@H]2C=C[C@H]1CC(O)C2
InChIInChI=1S/C8H11NO3/c10-7-3-5-1-2-6(4-7)9(5)8(11)12/h1-2,5-7,10H,3-4H2,(H,11,12)/t5-,6+,7?
InChIKeyQROXCUDNVDCYMT-MEKDEQNOSA-N
XLogP0.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid (CID 122422919) is (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid is O=C(O)N1[C@@H]2C=C[C@H]1CC(O)C2.
What is the InChIKey of (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The InChIKey is QROXCUDNVDCYMT-MEKDEQNOSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-3-5-1-2-6(4-7)9(5)8(11)12/h1-2,5-7,10H,3-4H2,(H,11,12)/t5-,6+,7?.
What are the key properties of (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid is sourced from PubChem (CID 122422919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).