methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C12H17NO3 — CID 140667435

IUPACmethyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC(=O)C1CC2C=CC1N(C(=O)OC)C2
InChIInChI=1S/C12H17NO3/c1-3-11(14)9-6-8-4-5-10(9)13(7-8)12(15)16-2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyJUUYUZBBDVSSHH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.61
Rot. Bonds2

About methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 140667435) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID140667435
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC(=O)C1CC2C=CC1N(C(=O)OC)C2
InChIInChI=1S/C12H17NO3/c1-3-11(14)9-6-8-4-5-10(9)13(7-8)12(15)16-2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyJUUYUZBBDVSSHH-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 124630628
ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 177435387
methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 122225305
dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate
CID 11254153
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
1-[(1S,2R)-2-methylcyclopropyl]propan-1-one
CID 124509499
1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
CID 172506092
tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029
methyl (2R,4S)-4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 162342085
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
1-(2-methoxycyclohex-3-en-1-yl)propan-1-one
CID 76582081
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695

Frequently Asked Questions

What is the IUPAC name of methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 140667435) is methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CCC(=O)C1CC2C=CC1N(C(=O)OC)C2.
What is the InChIKey of methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is JUUYUZBBDVSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-11(14)9-6-8-4-5-10(9)13(7-8)12(15)16-2/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 140667435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).