ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate

C10H15NO2 — CID 10607491

IUPACethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1[C@H]2C=C[C@@]2(C)[C@H]1C
InChIInChI=1S/C10H15NO2/c1-4-13-9(12)11-7(2)10(3)6-5-8(10)11/h5-8H,4H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyRVYNWENZTKITDB-WEDXCCLWSA-N
MW181.23 g/mol
LogP1.79
Rot. Bonds1

About ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate

ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (PubChem CID 10607491) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
PubChem CID10607491
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1[C@H]2C=C[C@@]2(C)[C@H]1C
InChIInChI=1S/C10H15NO2/c1-4-13-9(12)11-7(2)10(3)6-5-8(10)11/h5-8H,4H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyRVYNWENZTKITDB-WEDXCCLWSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.79
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,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
2-Azabicyclo[2.2.0]hex-5-ene-2-carboxylic acid, methyl ester
CID 12270431
Methyl 5-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 13514982

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (CID 10607491) is ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is CCOC(=O)N1[C@H]2C=C[C@@]2(C)[C@H]1C.
What is the InChIKey of ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The InChIKey is RVYNWENZTKITDB-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-13-9(12)11-7(2)10(3)6-5-8(10)11/h5-8H,4H2,1-3H3/t7-,8+,10+/m1/s1.
What are the key properties of ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-3,4-dimethyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is sourced from PubChem (CID 10607491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).