tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H26BrNO4 — CID 46868827

IUPACtert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO4/c1-21(2,3)27-19(25)24(20(26)28-22(4,5)6)18-13-9-16(10-14-18)15-7-11-17(23)12-8-15/h7-14H,1-6H3
InChIKeyCQIWHFAYBVZJJI-UHFFFAOYSA-N
MW448.36 g/mol
LogP6.79
Rot. Bonds2

About tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 46868827) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID46868827
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Nametert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO4/c1-21(2,3)27-19(25)24(20(26)28-22(4,5)6)18-13-9-16(10-14-18)15-7-11-17(23)12-8-15/h7-14H,1-6H3
InChIKeyCQIWHFAYBVZJJI-UHFFFAOYSA-N
XLogP6.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
CID 142297581
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859
(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 86593103
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide
CID 121472665
tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 46868827) is tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CQIWHFAYBVZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-21(2,3)27-19(25)24(20(26)28-22(4,5)6)18-13-9-16(10-14-18)15-7-11-17(23)12-8-15/h7-14H,1-6H3.
What are the key properties of tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 448.36 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 46868827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).