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

C15H17NO3 — CID 139095289

IUPACmethyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(C)(CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C15H17NO3/c1-14-8-15(9-14,13(18)19-2)16(10-14)12(17)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyGKDVLARMQCZRJN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.85
Rot. Bonds2

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

methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 139095289) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
PubChem CID139095289
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(C)(CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C15H17NO3/c1-14-8-15(9-14,13(18)19-2)16(10-14)12(17)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyGKDVLARMQCZRJN-UHFFFAOYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695267
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
methyl (2R,3R)-1-benzoyl-3-(2-methoxy-2-oxoethyl)-2-methyl-4-oxopyrrolidine-2-carboxylate
CID 11716983
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CID 98177898
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10635822
methyl 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
methyl 2-(2-aminoethyl)-1-benzoylpyrrolidine-2-carboxylate
CID 134859974
methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
CID 134986247
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
[(3Z)-3-methoxyimino-2,2-dimethylpyrrolidin-1-yl]-phenylmethanone
CID 86636978

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate (CID 139095289) is methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CC(C)(CN1C(=O)c1ccccc1)C2.
What is the InChIKey of methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is GKDVLARMQCZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-14-8-15(9-14,13(18)19-2)16(10-14)12(17)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 139095289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).