tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate

C52H64N2O6 — CID 159134900

IUPACtert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(=O)C2.CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(O)C2
InChIInChI=1S/C26H33NO3.C26H31NO3/c2*1-24(2,3)30-23(29)27(19-20-10-6-4-7-11-20)25-14-16-26(17-15-25,22(28)18-25)21-12-8-5-9-13-21/h4-13,22,28H,14-19H2,1-3H3;4-13H,14-19H2,1-3H3
InChIKeyKHJCXOOBIOEVPJ-UHFFFAOYSA-N
MW813.09 g/mol
LogP11.09
Rot. Bonds8

About tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate

tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate (PubChem CID 159134900) has the molecular formula C52H64N2O6 and a molecular weight of 813.09 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
PubChem CID159134900
Molecular FormulaC52H64N2O6
Molecular Weight813.09 g/mol
Exact Mass812.48
IUPAC Nametert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(=O)C2.CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(O)C2
InChIInChI=1S/C26H33NO3.C26H31NO3/c2*1-24(2,3)30-23(29)27(19-20-10-6-4-7-11-20)25-14-16-26(17-15-25,22(28)18-25)21-12-8-5-9-13-21/h4-13,22,28H,14-19H2,1-3H3;4-13H,14-19H2,1-3H3
InChIKeyKHJCXOOBIOEVPJ-UHFFFAOYSA-N
XLogP11.09
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.09
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate 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

tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130435969
tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 155112942
tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
CID 146204048
tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130450702
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
CID 89477897
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid
CID 138678226
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(4,4-dimethylpenta-1,2-dienyl)carbamate
CID 135024084
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate (CID 159134900) is tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(=O)C2.CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(O)C2.
What is the InChIKey of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The InChIKey is KHJCXOOBIOEVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3.C26H31NO3/c2*1-24(2,3)30-23(29)27(19-20-10-6-4-7-11-20)25-14-16-26(17-15-25,22(28)18-25)21-12-8-5-9-13-21/h4-13,22,28H,14-19H2,1-3H3;4-13H,14-19H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate has a molecular weight of 813.09 g/mol, XLogP of 11.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate is sourced from PubChem (CID 159134900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).