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

C17H22BrNO2 — CID 172992190

IUPACtert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C3CC3)c(Br)c2)C1
InChIInChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-9-13(10-19)12-6-7-14(11-4-5-11)15(18)8-12/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeySVZWFVVYIGEGND-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.66
Rot. Bonds2

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

tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate (PubChem CID 172992190) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
PubChem CID172992190
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C3CC3)c(Br)c2)C1
InChIInChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-9-13(10-19)12-6-7-14(11-4-5-11)15(18)8-12/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeySVZWFVVYIGEGND-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
CID 168982301
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
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate (CID 172992190) is tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(C3CC3)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate?
The InChIKey is SVZWFVVYIGEGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-9-13(10-19)12-6-7-14(11-4-5-11)15(18)8-12/h6-8,11,13H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate?
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 4.66, 2 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-cyclopropylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 172992190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).