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

C16H22BrNO4 — CID 155798187

IUPACtert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
SMILESCOc1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(19)18-8-11(9-18)10-21-12-5-6-14(20-4)13(17)7-12/h5-7,11H,8-10H2,1-4H3
InChIKeyLANMEIFVZXKRCL-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.70
Rot. Bonds4

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

tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate (PubChem CID 155798187) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
PubChem CID155798187
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Nametert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
SMILESCOc1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(19)18-8-11(9-18)10-21-12-5-6-14(20-4)13(17)7-12/h5-7,11H,8-10H2,1-4H3
InChIKeyLANMEIFVZXKRCL-UHFFFAOYSA-N
XLogP3.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate (CID 155798187) is tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate is COc1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1Br.
What is the InChIKey of tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is LANMEIFVZXKRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(19)18-8-11(9-18)10-21-12-5-6-14(20-4)13(17)7-12/h5-7,11H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 155798187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).