tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate

C15H20Cl2N2O3 — CID 103748570

IUPACtert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C15H20Cl2N2O3/c1-15(2,3)22-14(21)19-7-11(8-19)18-6-9-4-10(16)5-12(17)13(9)20/h4-5,11,18,20H,6-8H2,1-3H3
InChIKeySJMPLZRPHOVAQI-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 103748570) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
PubChem CID103748570
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Nametert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C15H20Cl2N2O3/c1-15(2,3)22-14(21)19-7-11(8-19)18-6-9-4-10(16)5-12(17)13(9)20/h4-5,11,18,20H,6-8H2,1-3H3
InChIKeySJMPLZRPHOVAQI-UHFFFAOYSA-N
XLogP3.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
CID 107241823
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate (CID 103748570) is tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2cc(Cl)cc(Cl)c2O)C1.
What is the InChIKey of tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is SJMPLZRPHOVAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-15(2,3)22-14(21)19-7-11(8-19)18-6-9-4-10(16)5-12(17)13(9)20/h4-5,11,18,20H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 347.24 g/mol, XLogP of 3.41, 3 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-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103748570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).