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

C15H19BrINO3 — CID 165412323

IUPACtert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(I)cc2Br)C1
InChIInChI=1S/C15H19BrINO3/c1-15(2,3)21-14(19)18-7-10(8-18)9-20-13-5-4-11(17)6-12(13)16/h4-6,10H,7-9H2,1-3H3
InChIKeyCKFCCDZDCQZNPI-UHFFFAOYSA-N
MW468.13 g/mol
LogP4.30
Rot. Bonds3

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

tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate (PubChem CID 165412323) has the molecular formula C15H19BrINO3 and a molecular weight of 468.13 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
PubChem CID165412323
Molecular FormulaC15H19BrINO3
Molecular Weight468.13 g/mol
Exact Mass466.96
IUPAC Nametert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(I)cc2Br)C1
InChIInChI=1S/C15H19BrINO3/c1-15(2,3)21-14(19)18-7-10(8-18)9-20-13-5-4-11(17)6-12(13)16/h4-6,10H,7-9H2,1-3H3
InChIKeyCKFCCDZDCQZNPI-UHFFFAOYSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.13
LogP ≤ 54.30
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-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 165416742
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
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-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 166449836
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate (CID 165412323) is tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2ccc(I)cc2Br)C1.
What is the InChIKey of tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is CKFCCDZDCQZNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrINO3/c1-15(2,3)21-14(19)18-7-10(8-18)9-20-13-5-4-11(17)6-12(13)16/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 468.13 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 165412323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).