methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C9H13NO3 — CID 58414815

IUPACmethyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@H]1CC(O)C2
InChIInChI=1S/C9H13NO3/c1-13-9(12)10-6-2-3-7(10)5-8(11)4-6/h2-3,6-8,11H,4-5H2,1H3/t6-,7-/m0/s1
InChIKeyINXLNJIRZZQHIN-BQBZGAKWSA-N
MW183.21 g/mol
LogP0.52
Rot. Bonds

About methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 58414815) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID58414815
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@H]1CC(O)C2
InChIInChI=1S/C9H13NO3/c1-13-9(12)10-6-2-3-7(10)5-8(11)4-6/h2-3,6-8,11H,4-5H2,1H3/t6-,7-/m0/s1
InChIKeyINXLNJIRZZQHIN-BQBZGAKWSA-N
XLogP0.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 58414815) is methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1[C@H]2C=C[C@H]1CC(O)C2.
What is the InChIKey of methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is INXLNJIRZZQHIN-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)10-6-2-3-7(10)5-8(11)4-6/h2-3,6-8,11H,4-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 58414815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).