tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate

C14H18Cl2N2O3 — CID 107678952

IUPACtert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(Cl)c(O)c(Cl)c2)C1
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)21-13(20)18-6-9(7-18)17-8-4-10(15)12(19)11(16)5-8/h4-5,9,17,19H,6-7H2,1-3H3
InChIKeyNCCMDECHZXCHQJ-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate

tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate (PubChem CID 107678952) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
PubChem CID107678952
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Nametert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(Cl)c(O)c(Cl)c2)C1
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)21-13(20)18-6-9(7-18)17-8-4-10(15)12(19)11(16)5-8/h4-5,9,17,19H,6-7H2,1-3H3
InChIKeyNCCMDECHZXCHQJ-UHFFFAOYSA-N
XLogP3.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 3-(1H-indol-5-ylamino)azetidine-1-carboxylate
CID 63303300
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate (CID 107678952) is tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2cc(Cl)c(O)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate?
The InChIKey is NCCMDECHZXCHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-14(2,3)21-13(20)18-6-9(7-18)17-8-4-10(15)12(19)11(16)5-8/h4-5,9,17,19H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate?
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate has a molecular weight of 333.22 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate is sourced from PubChem (CID 107678952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).