cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H27NO2 — CID 22896840

IUPACcyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(C2CC3CCC(C2C(=O)OC2CCC2)N3C)cc1
InChIInChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(21(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3
InChIKeyLBLVIDUIWXYVNG-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.66
Rot. Bonds3

About cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896840) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896840
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namecyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(C2CC3CCC(C2C(=O)OC2CCC2)N3C)cc1
InChIInChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(21(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3
InChIKeyLBLVIDUIWXYVNG-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

Ioflupane I-123
CID 3086674
Win 35428
CID 105056
Ioflupane
CID 10048368
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-((2E)-3-iodo-2-propen-1-yl)-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 6440180
Troparil
CID 170832
Iometopane
CID 108220
Cinnamoylcocaine
CID 6440936
3-p-Tolyl-8-aza-bicyclo[3.2.1]octane
CID 10106631
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 22896847
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 9952054
Lbt-999
CID 57391708
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 9881979

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896840) is cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1ccc(C2CC3CCC(C2C(=O)OC2CCC2)N3C)cc1.
What is the InChIKey of cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LBLVIDUIWXYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(21(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3.
What are the key properties of cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).