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

C14H17Cl3N2O2 — CID 63425385

IUPACtert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C14H17Cl3N2O2/c1-14(2,3)21-13(20)19-6-9(7-19)18-12-10(16)4-8(15)5-11(12)17/h4-5,9,18H,6-7H2,1-3H3
InChIKeyRPJBONRJYMCTPS-UHFFFAOYSA-N
MW351.66 g/mol
LogP4.68
Rot. Bonds2

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

tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate (PubChem CID 63425385) has the molecular formula C14H17Cl3N2O2 and a molecular weight of 351.66 g/mol. Its IUPAC name is tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
PubChem CID63425385
Molecular FormulaC14H17Cl3N2O2
Molecular Weight351.66 g/mol
Exact Mass350.04
IUPAC Nametert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C14H17Cl3N2O2/c1-14(2,3)21-13(20)19-6-9(7-19)18-12-10(16)4-8(15)5-11(12)17/h4-5,9,18H,6-7H2,1-3H3
InChIKeyRPJBONRJYMCTPS-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate (CID 63425385) is tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2c(Cl)cc(Cl)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate?
The InChIKey is RPJBONRJYMCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O2/c1-14(2,3)21-13(20)19-6-9(7-19)18-12-10(16)4-8(15)5-11(12)17/h4-5,9,18H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate?
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate has a molecular weight of 351.66 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63425385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).