tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

C26H32BrNO3 — CID 130435969

IUPACtert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccc(Br)cc3)(CC1)[C@@H](O)C2
InChIInChI=1S/C26H32BrNO3/c1-24(2,3)31-23(30)28(18-19-7-5-4-6-8-19)25-13-15-26(16-14-25,22(29)17-25)20-9-11-21(27)12-10-20/h4-12,22,29H,13-18H2,1-3H3/t22-,25?,26?/m0/s1
InChIKeyFCKXIEBRWPEUCI-OIEGUCRUSA-N
MW486.45 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 130435969) has the molecular formula C26H32BrNO3 and a molecular weight of 486.45 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID130435969
Molecular FormulaC26H32BrNO3
Molecular Weight486.45 g/mol
Exact Mass485.16
IUPAC Nametert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccc(Br)cc3)(CC1)[C@@H](O)C2
InChIInChI=1S/C26H32BrNO3/c1-24(2,3)31-23(30)28(18-19-7-5-4-6-8-19)25-13-15-26(16-14-25,22(29)17-25)20-9-11-21(27)12-10-20/h4-12,22,29H,13-18H2,1-3H3/t22-,25?,26?/m0/s1
InChIKeyFCKXIEBRWPEUCI-OIEGUCRUSA-N
XLogP6.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (CID 130435969) is tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccc(Br)cc3)(CC1)[C@@H](O)C2.
What is the InChIKey of tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is FCKXIEBRWPEUCI-OIEGUCRUSA-N. The full InChI is InChI=1S/C26H32BrNO3/c1-24(2,3)31-23(30)28(18-19-7-5-4-6-8-19)25-13-15-26(16-14-25,22(29)17-25)20-9-11-21(27)12-10-20/h4-12,22,29H,13-18H2,1-3H3/t22-,25?,26?/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 486.45 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 130435969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).