(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate

C33H40N2O2 — CID 68969177

IUPAC(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
SMILESCC(C)(C)c1ccc(CN(C(=O)OCC2C3CCC2CN(Cc2ccccc2)C3)c2ccccc2)cc1
InChIInChI=1S/C33H40N2O2/c1-33(2,3)29-18-14-26(15-19-29)21-35(30-12-8-5-9-13-30)32(36)37-24-31-27-16-17-28(31)23-34(22-27)20-25-10-6-4-7-11-25/h4-15,18-19,27-28,31H,16-17,20-24H2,1-3H3
InChIKeyDRYZPKXZIOLRCA-UHFFFAOYSA-N
MW496.70 g/mol
LogP7.29
Rot. Bonds7

About (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate

(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate (PubChem CID 68969177) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
PubChem CID68969177
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
SMILESCC(C)(C)c1ccc(CN(C(=O)OCC2C3CCC2CN(Cc2ccccc2)C3)c2ccccc2)cc1
InChIInChI=1S/C33H40N2O2/c1-33(2,3)29-18-14-26(15-19-29)21-35(30-12-8-5-9-13-30)32(36)37-24-31-27-16-17-28(31)23-34(22-27)20-25-10-6-4-7-11-25/h4-15,18-19,27-28,31H,16-17,20-24H2,1-3H3
InChIKeyDRYZPKXZIOLRCA-UHFFFAOYSA-N
XLogP7.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate with MolForge

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Related Compounds

[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid
CID 68969187
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
CID 68972683
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-benzyl-N-phenylcarbamate
CID 69443126
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
8-azabicyclo[3.2.1]octan-3-ylmethyl N-benzyl-N-(3-methylphenyl)carbamate
CID 91077823
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide
CID 69470448

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate?
The IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate (CID 68969177) is (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate is CC(C)(C)c1ccc(CN(C(=O)OCC2C3CCC2CN(Cc2ccccc2)C3)c2ccccc2)cc1.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate?
The InChIKey is DRYZPKXZIOLRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-33(2,3)29-18-14-26(15-19-29)21-35(30-12-8-5-9-13-30)32(36)37-24-31-27-16-17-28(31)23-34(22-27)20-25-10-6-4-7-11-25/h4-15,18-19,27-28,31H,16-17,20-24H2,1-3H3.
What are the key properties of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate?
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate has a molecular weight of 496.70 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate is sourced from PubChem (CID 68969177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).