ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C9H13NO2 — CID 11062780

IUPACethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)10-7-3-4-8(10)6-5-7/h3-4,7-8H,2,5-6H2,1H3/t7-,8+
InChIKeyNZMFTCSTRBGZOJ-OCAPTIKFSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds1

About ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 11062780) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID11062780
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)10-7-3-4-8(10)6-5-7/h3-4,7-8H,2,5-6H2,1H3/t7-,8+
InChIKeyNZMFTCSTRBGZOJ-OCAPTIKFSA-N
XLogP1.55
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 ≤ 51.55
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 (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate
CID 10514146
ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 54224006
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14282866
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
diethyl 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 121013120
ethyl (3R,5R)-3,5-dimethylmorpholine-4-carboxylate
CID 13414046
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 56693981

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 11062780) is ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CCOC(=O)N1[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is NZMFTCSTRBGZOJ-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)10-7-3-4-8(10)6-5-7/h3-4,7-8H,2,5-6H2,1H3/t7-,8+.
What are the key properties of ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 11062780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).