tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate

C17H22BrNO2 — CID 163263064

IUPACtert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
SMILESCc1cc(C=C2CN(C(=O)OC(C)(C)C)C2)c(C)cc1Br
InChIInChI=1S/C17H22BrNO2/c1-11-7-15(18)12(2)6-14(11)8-13-9-19(10-13)16(20)21-17(3,4)5/h6-8H,9-10H2,1-5H3
InChIKeyYHEJZOHPCKPCDX-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate

tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate (PubChem CID 163263064) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
PubChem CID163263064
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
SMILESCc1cc(C=C2CN(C(=O)OC(C)(C)C)C2)c(C)cc1Br
InChIInChI=1S/C17H22BrNO2/c1-11-7-15(18)12(2)6-14(11)8-13-9-19(10-13)16(20)21-17(3,4)5/h6-8H,9-10H2,1-5H3
InChIKeyYHEJZOHPCKPCDX-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl 3-[(4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)methylidene]azetidine-1-carboxylate
CID 167204306
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
CID 178111885
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate
CID 152598702
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162395339
tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate (CID 163263064) is tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate is Cc1cc(C=C2CN(C(=O)OC(C)(C)C)C2)c(C)cc1Br.
What is the InChIKey of tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate?
The InChIKey is YHEJZOHPCKPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-11-7-15(18)12(2)6-14(11)8-13-9-19(10-13)16(20)21-17(3,4)5/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate?
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate is sourced from PubChem (CID 163263064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).