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

C8H11NO3 — CID 125474549

IUPACmethyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@H]1COC2
InChIInChI=1S/C8H11NO3/c1-11-8(10)9-6-2-3-7(9)5-12-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7-/m0/s1
InChIKeyRNAFHIVXSAQVPH-BQBZGAKWSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds

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

methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 125474549) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID125474549
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@H]1COC2
InChIInChI=1S/C8H11NO3/c1-11-8(10)9-6-2-3-7(9)5-12-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7-/m0/s1
InChIKeyRNAFHIVXSAQVPH-BQBZGAKWSA-N
XLogP0.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 130832763
methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12074117
methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 98553757
methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate
CID 170110562
methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 59450971
methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 88898453
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
methyl 9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 13414047
methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
dimethyl (2R,4S)-2-propan-2-yl-1,3-oxazolidine-3,4-dicarboxylate
CID 68860687
methyl 14-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8,12-tetraene-14-carboxylate
CID 102138920
methyl 3-methylmorpholine-4-carboxylate
CID 110292243

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 125474549) is methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1[C@H]2C=C[C@H]1COC2.
What is the InChIKey of methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is RNAFHIVXSAQVPH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11NO3/c1-11-8(10)9-6-2-3-7(9)5-12-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 125474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).