[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid

C26H32BrNO3 — CID 138678226

IUPAC[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid
SMILESCC(C)(C)C(c1ccccc1)N(C(=O)O)C12CCC(c3ccc(Br)cc3)(CC1)C(O)C2
InChIInChI=1S/C26H32BrNO3/c1-24(2,3)22(18-7-5-4-6-8-18)28(23(30)31)25-13-15-26(16-14-25,21(29)17-25)19-9-11-20(27)12-10-19/h4-12,21-22,29H,13-17H2,1-3H3,(H,30,31)
InChIKeyPGGVUIHNYVSCEH-UHFFFAOYSA-N
MW486.45 g/mol
LogP6.53
Rot. Bonds4

About [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid

[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid (PubChem CID 138678226) has the molecular formula C26H32BrNO3 and a molecular weight of 486.45 g/mol. Its IUPAC name is [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid.

Molecular Properties

Compound Name[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid
PubChem CID138678226
Molecular FormulaC26H32BrNO3
Molecular Weight486.45 g/mol
Exact Mass485.16
IUPAC Name[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid
SMILESCC(C)(C)C(c1ccccc1)N(C(=O)O)C12CCC(c3ccc(Br)cc3)(CC1)C(O)C2
InChIInChI=1S/C26H32BrNO3/c1-24(2,3)22(18-7-5-4-6-8-18)28(23(30)31)25-13-15-26(16-14-25,21(29)17-25)19-9-11-20(27)12-10-19/h4-12,21-22,29H,13-17H2,1-3H3,(H,30,31)
InChIKeyPGGVUIHNYVSCEH-UHFFFAOYSA-N
XLogP6.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid?
The IUPAC name of [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid (CID 138678226) is [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid.
What is the SMILES notation for [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid?
The canonical SMILES for [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid is CC(C)(C)C(c1ccccc1)N(C(=O)O)C12CCC(c3ccc(Br)cc3)(CC1)C(O)C2.
What is the InChIKey of [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid?
The InChIKey is PGGVUIHNYVSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrNO3/c1-24(2,3)22(18-7-5-4-6-8-18)28(23(30)31)25-13-15-26(16-14-25,21(29)17-25)19-9-11-20(27)12-10-19/h4-12,21-22,29H,13-17H2,1-3H3,(H,30,31).
What are the key properties of [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid?
[4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid has a molecular weight of 486.45 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]-(2,2-dimethyl-1-phenylpropyl)carbamic acid is sourced from PubChem (CID 138678226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).