tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate

C12H16BrNO2S — CID 168982301

IUPACtert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cscc2Br)C1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-4-8(5-14)9-6-17-7-10(9)13/h6-8H,4-5H2,1-3H3
InChIKeyPVHUIPPCXSAZKP-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.84
Rot. Bonds1

About tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate

tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate (PubChem CID 168982301) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
PubChem CID168982301
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nametert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cscc2Br)C1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-4-8(5-14)9-6-17-7-10(9)13/h6-8H,4-5H2,1-3H3
InChIKeyPVHUIPPCXSAZKP-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
CID 70256800
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate
CID 168981904
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate (CID 168982301) is tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cscc2Br)C1.
What is the InChIKey of tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate?
The InChIKey is PVHUIPPCXSAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-4-8(5-14)9-6-17-7-10(9)13/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 168982301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).