tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate

C14H17ClINO3 — CID 175686853

IUPACtert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(Cl)ccc2I)C1
InChIInChI=1S/C14H17ClINO3/c1-14(2,3)20-13(18)17-7-10(8-17)19-12-6-9(15)4-5-11(12)16/h4-6,10H,7-8H2,1-3H3
InChIKeyPHWKXCFROJCLKG-UHFFFAOYSA-N
MW409.65 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate

tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate (PubChem CID 175686853) has the molecular formula C14H17ClINO3 and a molecular weight of 409.65 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
PubChem CID175686853
Molecular FormulaC14H17ClINO3
Molecular Weight409.65 g/mol
Exact Mass408.99
IUPAC Nametert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(Cl)ccc2I)C1
InChIInChI=1S/C14H17ClINO3/c1-14(2,3)20-13(18)17-7-10(8-17)19-12-6-9(15)4-5-11(12)16/h4-6,10H,7-8H2,1-3H3
InChIKeyPHWKXCFROJCLKG-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate (CID 175686853) is tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(Cl)ccc2I)C1.
What is the InChIKey of tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate?
The InChIKey is PHWKXCFROJCLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO3/c1-14(2,3)20-13(18)17-7-10(8-17)19-12-6-9(15)4-5-11(12)16/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate?
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate has a molecular weight of 409.65 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 175686853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).