4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]

C21H33N — CID 118314321

IUPAC4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]
SMILESCN1CCCC12CCc1c(C(C)(C)C)ccc(C(C)(C)C)c12
InChIInChI=1S/C21H33N/c1-19(2,3)16-9-10-17(20(4,5)6)18-15(16)11-13-21(18)12-8-14-22(21)7/h9-10H,8,11-14H2,1-7H3
InChIKeyXYAPOVSEAOTNRE-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.15
Rot. Bonds

About 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]

4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine] (PubChem CID 118314321) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine].

Molecular Properties

Compound Name4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]
PubChem CID118314321
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]
SMILESCN1CCCC12CCc1c(C(C)(C)C)ccc(C(C)(C)C)c12
InChIInChI=1S/C21H33N/c1-19(2,3)16-9-10-17(20(4,5)6)18-15(16)11-13-21(18)12-8-14-22(21)7/h9-10H,8,11-14H2,1-7H3
InChIKeyXYAPOVSEAOTNRE-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]?
The IUPAC name of 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine] (CID 118314321) is 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine].
What is the SMILES notation for 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]?
The canonical SMILES for 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine] is CN1CCCC12CCc1c(C(C)(C)C)ccc(C(C)(C)C)c12.
What is the InChIKey of 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]?
The InChIKey is XYAPOVSEAOTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N/c1-19(2,3)16-9-10-17(20(4,5)6)18-15(16)11-13-21(18)12-8-14-22(21)7/h9-10H,8,11-14H2,1-7H3.
What are the key properties of 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine]?
4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine] has a molecular weight of 299.50 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butyl-1'-methylspiro[1,2-dihydroindene-3,2'-pyrrolidine] is sourced from PubChem (CID 118314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).