methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate

C7H9NO2 — CID 11367034

IUPACmethyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCOC(=O)N1C[C@@H]2C=C[C@@H]21
InChIInChI=1S/C7H9NO2/c1-10-7(9)8-4-5-2-3-6(5)8/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1
InChIKeyJZSKXVJDWFYULO-WDSKDSINSA-N
MW139.15 g/mol
LogP0.62
Rot. Bonds

About methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate

methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (PubChem CID 11367034) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
PubChem CID11367034
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCOC(=O)N1C[C@@H]2C=C[C@@H]21
InChIInChI=1S/C7H9NO2/c1-10-7(9)8-4-5-2-3-6(5)8/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1
InChIKeyJZSKXVJDWFYULO-WDSKDSINSA-N
XLogP0.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 15349419
methyl 3,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134994239
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10397167
(3-Oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)methyl propanoate
CID 15182088
tert-butyl (1S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130337235
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
CID 10012540
[(1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
CID 10419797
ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10607179
ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10607491
ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10630910
ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10797165
tert-butyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10888545

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (CID 11367034) is methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is COC(=O)N1C[C@@H]2C=C[C@@H]21.
What is the InChIKey of methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The InChIKey is JZSKXVJDWFYULO-WDSKDSINSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)8-4-5-2-3-6(5)8/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1.
What are the key properties of methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is sourced from PubChem (CID 11367034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).