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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Related Compounds

tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 166449836
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 165416742
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880

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).