tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate

C15H19Br3N2O2 — CID 103759372

IUPACtert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2c(Br)cc(Br)cc2Br)C1
InChIInChI=1S/C15H19Br3N2O2/c1-15(2,3)22-14(21)20-10-6-9(7-10)19-13-11(17)4-8(16)5-12(13)18/h4-5,9-10,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyHTXVPIVVORDWPE-UHFFFAOYSA-N
MW499.04 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate

tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate (PubChem CID 103759372) has the molecular formula C15H19Br3N2O2 and a molecular weight of 499.04 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
PubChem CID103759372
Molecular FormulaC15H19Br3N2O2
Molecular Weight499.04 g/mol
Exact Mass495.90
IUPAC Nametert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2c(Br)cc(Br)cc2Br)C1
InChIInChI=1S/C15H19Br3N2O2/c1-15(2,3)22-14(21)20-10-6-9(7-10)19-13-11(17)4-8(16)5-12(13)18/h4-5,9-10,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyHTXVPIVVORDWPE-UHFFFAOYSA-N
XLogP5.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[3-(2-bromo-6-methoxyanilino)cyclobutyl]carbamate
CID 178183775
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
CID 113247870
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388
tert-butyl N-[3-[(4-bromophenyl)methyl]cyclobutyl]carbamate
CID 167738140
tert-butyl N-[3-(2-ethyl-6-methylanilino)cyclobutyl]carbamate
CID 103759544
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[3-[1-(4-bromothiophen-2-yl)ethylamino]cyclobutyl]carbamate
CID 107354580

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate (CID 103759372) is tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Nc2c(Br)cc(Br)cc2Br)C1.
What is the InChIKey of tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate?
The InChIKey is HTXVPIVVORDWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br3N2O2/c1-15(2,3)22-14(21)20-10-6-9(7-10)19-13-11(17)4-8(16)5-12(13)18/h4-5,9-10,19H,6-7H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate?
tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate has a molecular weight of 499.04 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103759372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).