methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate

C16H17NO3 — CID 162695267

IUPACmethyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESC=CC12CN(C(=O)c3ccccc3)C(C(=O)OC)(C1)C2
InChIInChI=1S/C16H17NO3/c1-3-15-9-16(10-15,14(19)20-2)17(11-15)13(18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
InChIKeyHMAAXJXDABDWDZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate

methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 162695267) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
PubChem CID162695267
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESC=CC12CN(C(=O)c3ccccc3)C(C(=O)OC)(C1)C2
InChIInChI=1S/C16H17NO3/c1-3-15-9-16(10-15,14(19)20-2)17(11-15)13(18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
InChIKeyHMAAXJXDABDWDZ-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.02
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

methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695266
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10635822
prop-2-enyl 1,4-dibenzoyl-2-methylpiperazine-2-carboxylate
CID 89318221
methyl 2-(2-aminoethyl)-1-benzoylpyrrolidine-2-carboxylate
CID 134859974
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
methyl 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
prop-2-enyl 1-benzoyl-4-(4-methoxybenzoyl)-2-methylpiperazine-2-carboxylate
CID 129147432
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
methyl (2R,3R)-1-benzoyl-3-(2-methoxy-2-oxoethyl)-2-methyl-4-oxopyrrolidine-2-carboxylate
CID 11716983

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate (CID 162695267) is methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate is C=CC12CN(C(=O)c3ccccc3)C(C(=O)OC)(C1)C2.
What is the InChIKey of methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is HMAAXJXDABDWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-15-9-16(10-15,14(19)20-2)17(11-15)13(18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3.
What are the key properties of methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 162695267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).