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

C14H17BrClNO2 — CID 172992187

IUPACtert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-7-10(8-17)9-4-5-12(16)11(15)6-9/h4-6,10H,7-8H2,1-3H3
InChIKeyIUQQKUAXAATTPH-UHFFFAOYSA-N
MW346.65 g/mol
LogP4.44
Rot. Bonds1

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

tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate (PubChem CID 172992187) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
PubChem CID172992187
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Nametert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-7-10(8-17)9-4-5-12(16)11(15)6-9/h4-6,10H,7-8H2,1-3H3
InChIKeyIUQQKUAXAATTPH-UHFFFAOYSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate (CID 172992187) is tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate?
The InChIKey is IUQQKUAXAATTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-7-10(8-17)9-4-5-12(16)11(15)6-9/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate?
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate has a molecular weight of 346.65 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate is sourced from PubChem (CID 172992187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).