tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate

C15H19IN2O2 — CID 169434669

IUPACtert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNc3cccc(I)c32)C1
InChIInChI=1S/C15H19IN2O2/c1-14(2,3)20-13(19)18-8-15(9-18)7-17-11-6-4-5-10(16)12(11)15/h4-6,17H,7-9H2,1-3H3
InChIKeyQLDKFKLTJKMYEU-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.21
Rot. Bonds

About tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate

tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate (PubChem CID 169434669) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate
PubChem CID169434669
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Nametert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNc3cccc(I)c32)C1
InChIInChI=1S/C15H19IN2O2/c1-14(2,3)20-13(19)18-8-15(9-18)7-17-11-6-4-5-10(16)12(11)15/h4-6,17H,7-9H2,1-3H3
InChIKeyQLDKFKLTJKMYEU-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate (CID 169434669) is tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CNc3cccc(I)c32)C1.
What is the InChIKey of tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate?
The InChIKey is QLDKFKLTJKMYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2/c1-14(2,3)20-13(19)18-8-15(9-18)7-17-11-6-4-5-10(16)12(11)15/h4-6,17H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate?
tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate has a molecular weight of 386.23 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 169434669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).