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

C32H38N2O2 — CID 68972683

IUPAC(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
SMILESCC(C)(C)c1ccc(-c2ccccc2N(CC2C3CCC2CN(Cc2ccccc2)C3)C(=O)O)cc1
InChIInChI=1S/C32H38N2O2/c1-32(2,3)27-17-15-24(16-18-27)28-11-7-8-12-30(28)34(31(35)36)22-29-25-13-14-26(29)21-33(20-25)19-23-9-5-4-6-10-23/h4-12,15-18,25-26,29H,13-14,19-22H2,1-3H3,(H,35,36)
InChIKeyXKNZWUXWGUQDBR-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.29
Rot. Bonds6

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

(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid (PubChem CID 68972683) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
PubChem CID68972683
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
SMILESCC(C)(C)c1ccc(-c2ccccc2N(CC2C3CCC2CN(Cc2ccccc2)C3)C(=O)O)cc1
InChIInChI=1S/C32H38N2O2/c1-32(2,3)27-17-15-24(16-18-27)28-11-7-8-12-30(28)34(31(35)36)22-29-25-13-14-26(29)21-33(20-25)19-23-9-5-4-6-10-23/h4-12,15-18,25-26,29H,13-14,19-22H2,1-3H3,(H,35,36)
InChIKeyXKNZWUXWGUQDBR-UHFFFAOYSA-N
XLogP7.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
CID 68969177
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid
CID 68972298
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid
CID 68971353
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
(1-benzyl-4-methylpiperidin-3-yl)methyl-tert-butylcarbamic acid
CID 67241240
[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411336
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid?
The IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid (CID 68972683) is (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid is CC(C)(C)c1ccc(-c2ccccc2N(CC2C3CCC2CN(Cc2ccccc2)C3)C(=O)O)cc1.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid?
The InChIKey is XKNZWUXWGUQDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-32(2,3)27-17-15-24(16-18-27)28-11-7-8-12-30(28)34(31(35)36)22-29-25-13-14-26(29)21-33(20-25)19-23-9-5-4-6-10-23/h4-12,15-18,25-26,29H,13-14,19-22H2,1-3H3,(H,35,36).
What are the key properties of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid?
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid has a molecular weight of 482.67 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid is sourced from PubChem (CID 68972683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).