tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate

C27H34BrNO3 — CID 130450702

IUPACtert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCO[C@H]1CC2(c3ccc(Br)cc3)CCC1(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H34BrNO3/c1-25(2,3)32-24(30)29(19-20-8-6-5-7-9-20)27-16-14-26(15-17-27,18-23(27)31-4)21-10-12-22(28)13-11-21/h5-13,23H,14-19H2,1-4H3/t23-,26?,27?/m0/s1
InChIKeySBHCYCTTWFXOOY-IVINKASTSA-N
MW500.48 g/mol
LogP6.86
Rot. Bonds5

About tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 130450702) has the molecular formula C27H34BrNO3 and a molecular weight of 500.48 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID130450702
Molecular FormulaC27H34BrNO3
Molecular Weight500.48 g/mol
Exact Mass499.17
IUPAC Nametert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCO[C@H]1CC2(c3ccc(Br)cc3)CCC1(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H34BrNO3/c1-25(2,3)32-24(30)29(19-20-8-6-5-7-9-20)27-16-14-26(15-17-27,18-23(27)31-4)21-10-12-22(28)13-11-21/h5-13,23H,14-19H2,1-4H3/t23-,26?,27?/m0/s1
InChIKeySBHCYCTTWFXOOY-IVINKASTSA-N
XLogP6.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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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-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 175777297
tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
CID 146204048
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
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
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
CID 89477897
1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
CID 134223965
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate (CID 130450702) is tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate is CO[C@H]1CC2(c3ccc(Br)cc3)CCC1(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is SBHCYCTTWFXOOY-IVINKASTSA-N. The full InChI is InChI=1S/C27H34BrNO3/c1-25(2,3)32-24(30)29(19-20-8-6-5-7-9-20)27-16-14-26(15-17-27,18-23(27)31-4)21-10-12-22(28)13-11-21/h5-13,23H,14-19H2,1-4H3/t23-,26?,27?/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 500.48 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 130450702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).