[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid

C33H40N2O2 — CID 68969187

IUPAC[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid
SMILESCc1c(C2C3CCC2CN(Cc2ccccc2)C3)cccc1N(Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C33H40N2O2/c1-23-29(31-26-15-16-27(31)22-34(21-26)19-24-9-6-5-7-10-24)11-8-12-30(23)35(32(36)37)20-25-13-17-28(18-14-25)33(2,3)4/h5-14,17-18,26-27,31H,15-16,19-22H2,1-4H3,(H,36,37)
InChIKeyUISPASGXPFRCCS-UHFFFAOYSA-N
MW496.70 g/mol
LogP7.60
Rot. Bonds6

About [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid

[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid (PubChem CID 68969187) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid
PubChem CID68969187
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid
SMILESCc1c(C2C3CCC2CN(Cc2ccccc2)C3)cccc1N(Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C33H40N2O2/c1-23-29(31-26-15-16-27(31)22-34(21-26)19-24-9-6-5-7-10-24)11-8-12-30(23)35(32(36)37)20-25-13-17-28(18-14-25)33(2,3)4/h5-14,17-18,26-27,31H,15-16,19-22H2,1-4H3,(H,36,37)
InChIKeyUISPASGXPFRCCS-UHFFFAOYSA-N
XLogP7.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid with MolForge

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Related Compounds

[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid
CID 68969209
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
CID 68969177
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
CID 68972683
[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate
CID 68971364
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
CID 54099067
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183

Frequently Asked Questions

What is the IUPAC name of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid?
The IUPAC name of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid (CID 68969187) is [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid.
What is the SMILES notation for [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid?
The canonical SMILES for [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid is Cc1c(C2C3CCC2CN(Cc2ccccc2)C3)cccc1N(Cc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid?
The InChIKey is UISPASGXPFRCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-23-29(31-26-15-16-27(31)22-34(21-26)19-24-9-6-5-7-10-24)11-8-12-30(23)35(32(36)37)20-25-13-17-28(18-14-25)33(2,3)4/h5-14,17-18,26-27,31H,15-16,19-22H2,1-4H3,(H,36,37).
What are the key properties of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid?
[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid has a molecular weight of 496.70 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid is sourced from PubChem (CID 68969187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).