tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate

C15H18BrClINO3 — CID 164888669

IUPACtert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(I)c(Br)cc2Cl)C1
InChIInChI=1S/C15H18BrClINO3/c1-15(2,3)22-14(20)19-6-9(7-19)8-21-13-5-12(18)10(16)4-11(13)17/h4-5,9H,6-8H2,1-3H3
InChIKeyRCVGTPBMWRSMQI-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate (PubChem CID 164888669) has the molecular formula C15H18BrClINO3 and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
PubChem CID164888669
Molecular FormulaC15H18BrClINO3
Molecular Weight502.57 g/mol
Exact Mass500.92
IUPAC Nametert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(I)c(Br)cc2Cl)C1
InChIInChI=1S/C15H18BrClINO3/c1-15(2,3)22-14(20)19-6-9(7-19)8-21-13-5-12(18)10(16)4-11(13)17/h4-5,9H,6-8H2,1-3H3
InChIKeyRCVGTPBMWRSMQI-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate
CID 146035522
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate (CID 164888669) is tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2cc(I)c(Br)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is RCVGTPBMWRSMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClINO3/c1-15(2,3)22-14(20)19-6-9(7-19)8-21-13-5-12(18)10(16)4-11(13)17/h4-5,9H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 164888669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).