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

C9H13NO2 — CID 10797165

IUPACethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1[C@H](C)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C9H13NO2/c1-3-12-9(11)10-6(2)7-4-5-8(7)10/h4-8H,3H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyRHAAQWOACIKNGO-CSMHCCOUSA-N
MW167.21 g/mol
LogP1.40
Rot. Bonds1

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

ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (PubChem CID 10797165) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
PubChem CID10797165
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCCOC(=O)N1[C@H](C)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C9H13NO2/c1-3-12-9(11)10-6(2)7-4-5-8(7)10/h4-8H,3H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyRHAAQWOACIKNGO-CSMHCCOUSA-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
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10397167
Ethyl 7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
CID 12151890
(3-Oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)methyl propanoate
CID 15182088
Ethyl 2,4-bis(ethenyl)azetidine-1-carboxylate
CID 70498953
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (CID 10797165) is ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is CCOC(=O)N1[C@H](C)[C@@H]2C=C[C@@H]21.
What is the InChIKey of ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The InChIKey is RHAAQWOACIKNGO-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-12-9(11)10-6(2)7-4-5-8(7)10/h4-8H,3H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of ethyl (1S,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
ethyl (1S,3R,4S)-3-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,3R,4S)-3-methyl-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is sourced from PubChem (CID 10797165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).