tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate

C16H23BrN2O2 — CID 63449195

IUPACtert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
SMILESCc1cc(Br)cc(C)c1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23BrN2O2/c1-10-6-12(17)7-11(2)14(10)18-13-8-19(9-13)15(20)21-16(3,4)5/h6-7,13,18H,8-9H2,1-5H3
InChIKeyUOZDYKLVMVVQQC-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate

tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate (PubChem CID 63449195) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
PubChem CID63449195
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
SMILESCc1cc(Br)cc(C)c1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23BrN2O2/c1-10-6-12(17)7-11(2)14(10)18-13-8-19(9-13)15(20)21-16(3,4)5/h6-7,13,18H,8-9H2,1-5H3
InChIKeyUOZDYKLVMVVQQC-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate (CID 63449195) is tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate is Cc1cc(Br)cc(C)c1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate?
The InChIKey is UOZDYKLVMVVQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-10-6-12(17)7-11(2)14(10)18-13-8-19(9-13)15(20)21-16(3,4)5/h6-7,13,18H,8-9H2,1-5H3.
What are the key properties of tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate?
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63449195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).