tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate

C16H20BrNO5 — CID 170354313

IUPACtert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1Br
InChIInChI=1S/C16H20BrNO5/c1-16(2,3)23-15(20)18-8-11(9-18)22-10-5-6-13(17)12(7-10)14(19)21-4/h5-7,11H,8-9H2,1-4H3
InChIKeyZOYZOAFCMWAHEW-UHFFFAOYSA-N
MW386.24 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate

tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate (PubChem CID 170354313) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
PubChem CID170354313
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Nametert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1Br
InChIInChI=1S/C16H20BrNO5/c1-16(2,3)23-15(20)18-8-11(9-18)22-10-5-6-13(17)12(7-10)14(19)21-4/h5-7,11H,8-9H2,1-4H3
InChIKeyZOYZOAFCMWAHEW-UHFFFAOYSA-N
XLogP3.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate (CID 170354313) is tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate is COC(=O)c1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1Br.
What is the InChIKey of tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The InChIKey is ZOYZOAFCMWAHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-16(2,3)23-15(20)18-8-11(9-18)22-10-5-6-13(17)12(7-10)14(19)21-4/h5-7,11H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate has a molecular weight of 386.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 170354313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).