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

C9H13NO2 — CID 10630910

IUPACethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1C[C@]2(C)C=C[C@H]12
InChIInChI=1S/C9H13NO2/c1-3-12-8(11)10-6-9(2)5-4-7(9)10/h4-5,7H,3,6H2,1-2H3/t7-,9-/m0/s1
InChIKeyOZLSXSMNXVWWRH-CBAPKCEASA-N
MW167.21 g/mol
LogP1.40
Rot. Bonds1

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

ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (PubChem CID 10630910) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
PubChem CID10630910
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1C[C@]2(C)C=C[C@H]12
InChIInChI=1S/C9H13NO2/c1-3-12-8(11)10-6-9(2)5-4-7(9)10/h4-5,7H,3,6H2,1-2H3/t7-,9-/m0/s1
InChIKeyOZLSXSMNXVWWRH-CBAPKCEASA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.40
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

methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 11367034
Ethyl 2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 15349419
tert-butyl (1S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130337235
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,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
ethyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10898895
Ethyl 5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 12030836
Tert-butyl 2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 12035346
2-Azabicyclo[2.2.0]hex-5-ene-2-carboxylic acid, methyl ester
CID 12270431
ethyl (1R,4R)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 93501348

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (CID 10630910) is ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is CCOC(=O)N1C[C@]2(C)C=C[C@H]12.
What is the InChIKey of ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The InChIKey is OZLSXSMNXVWWRH-CBAPKCEASA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-12-8(11)10-6-9(2)5-4-7(9)10/h4-5,7H,3,6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-4-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is sourced from PubChem (CID 10630910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).