4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane

C26H49FN2 — CID 134202785

IUPAC4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)(C)C1N(C(C)(C)C)C(CC(C)(C)C2CC(F)CN2C(C)(C)C)CC12CC2
InChIInChI=1S/C26H49FN2/c1-22(2,3)21-26(12-13-26)16-19(29(21)24(7,8)9)15-25(10,11)20-14-18(27)17-28(20)23(4,5)6/h18-21H,12-17H2,1-11H3
InChIKeyYUPUIQOXANPTSZ-UHFFFAOYSA-N
MW408.69 g/mol
LogP6.68
Rot. Bonds3

About 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane

4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane (PubChem CID 134202785) has the molecular formula C26H49FN2 and a molecular weight of 408.69 g/mol. Its IUPAC name is 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane
PubChem CID134202785
Molecular FormulaC26H49FN2
Molecular Weight408.69 g/mol
Exact Mass408.39
IUPAC Name4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)(C)C1N(C(C)(C)C)C(CC(C)(C)C2CC(F)CN2C(C)(C)C)CC12CC2
InChIInChI=1S/C26H49FN2/c1-22(2,3)21-26(12-13-26)16-19(29(21)24(7,8)9)15-25(10,11)20-14-18(27)17-28(20)23(4,5)6/h18-21H,12-17H2,1-11H3
InChIKeyYUPUIQOXANPTSZ-UHFFFAOYSA-N
XLogP6.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane (CID 134202785) is 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane is CC(C)(C)C1N(C(C)(C)C)C(CC(C)(C)C2CC(F)CN2C(C)(C)C)CC12CC2.
What is the InChIKey of 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
The InChIKey is YUPUIQOXANPTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49FN2/c1-22(2,3)21-26(12-13-26)16-19(29(21)24(7,8)9)15-25(10,11)20-14-18(27)17-28(20)23(4,5)6/h18-21H,12-17H2,1-11H3.
What are the key properties of 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane has a molecular weight of 408.69 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-6-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 134202785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).