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

C9H13NO2 — CID 10607179

IUPACethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C(C)=C[C@@H]21
InChIInChI=1S/C9H13NO2/c1-3-12-9(11)10-5-7-6(2)4-8(7)10/h4,7-8H,3,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyCKTOXEOBNRGPPV-SFYZADRCSA-N
MW167.21 g/mol
LogP1.40
Rot. Bonds1

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

ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (PubChem CID 10607179) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
PubChem CID10607179
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C(C)=C[C@@H]21
InChIInChI=1S/C9H13NO2/c1-3-12-9(11)10-5-7-6(2)4-8(7)10/h4,7-8H,3,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyCKTOXEOBNRGPPV-SFYZADRCSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethane;ethyl N-(2,3-dimethylcyclohex-3-en-1-yl)-N-ethylcarbamate
CID 143290064
methyl 3,5-diethyl-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164060502
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (CID 10607179) is ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is CCOC(=O)N1C[C@@H]2C(C)=C[C@@H]21.
What is the InChIKey of ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The InChIKey is CKTOXEOBNRGPPV-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-12-9(11)10-5-7-6(2)4-8(7)10/h4,7-8H,3,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of ethyl (1S,4S)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
ethyl (1S,4S)-5-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)-5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is sourced from PubChem (CID 10607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).