methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate

C17H23NO2 — CID 18756318

IUPACmethyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)CC2CCCC1N2C
InChIInChI=1S/C17H23NO2/c1-18-13-9-6-10-15(18)16(17(19)20-2)14(11-13)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-11H2,1-2H3
InChIKeyBKQAVNYMOZGBMJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.82
Rot. Bonds2

About methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate

methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 18756318) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID18756318
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)CC2CCCC1N2C
InChIInChI=1S/C17H23NO2/c1-18-13-9-6-10-15(18)16(17(19)20-2)14(11-13)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-11H2,1-2H3
InChIKeyBKQAVNYMOZGBMJ-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroxybutanedioic acid;methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21124918
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467

Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate (CID 18756318) is methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate is COC(=O)C1C(c2ccccc2)CC2CCCC1N2C.
What is the InChIKey of methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is BKQAVNYMOZGBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-18-13-9-6-10-15(18)16(17(19)20-2)14(11-13)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-11H2,1-2H3.
What are the key properties of methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 18756318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).