4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane

C38H70FN3 — CID 135182783

IUPAC4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)N1CC(F)CC1C(C)(C)CC1C2CC2C(C(C)(C)CC2CC3(CC3)C(C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C38H70FN3/c1-24(2)40-23-25(39)18-30(40)36(12,13)22-29-27-19-28(27)31(42(29)35(9,10)11)37(14,15)20-26-21-38(16-17-38)32(33(3,4)5)41(26)34(6,7)8/h24-32H,16-23H2,1-15H3
InChIKeyLZZTWOKJFSCCBV-UHFFFAOYSA-N
MW588.00 g/mol
LogP9.19
Rot. Bonds7

About 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane

4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane (PubChem CID 135182783) has the molecular formula C38H70FN3 and a molecular weight of 588.00 g/mol. Its IUPAC name is 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane
PubChem CID135182783
Molecular FormulaC38H70FN3
Molecular Weight588.00 g/mol
Exact Mass587.56
IUPAC Name4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)N1CC(F)CC1C(C)(C)CC1C2CC2C(C(C)(C)CC2CC3(CC3)C(C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C38H70FN3/c1-24(2)40-23-25(39)18-30(40)36(12,13)22-29-27-19-28(27)31(42(29)35(9,10)11)37(14,15)20-26-21-38(16-17-38)32(33(3,4)5)41(26)34(6,7)8/h24-32H,16-23H2,1-15H3
InChIKeyLZZTWOKJFSCCBV-UHFFFAOYSA-N
XLogP9.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.00
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane (CID 135182783) is 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane is CC(C)N1CC(F)CC1C(C)(C)CC1C2CC2C(C(C)(C)CC2CC3(CC3)C(C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane?
The InChIKey is LZZTWOKJFSCCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70FN3/c1-24(2)40-23-25(39)18-30(40)36(12,13)22-29-27-19-28(27)31(42(29)35(9,10)11)37(14,15)20-26-21-38(16-17-38)32(33(3,4)5)41(26)34(6,7)8/h24-32H,16-23H2,1-15H3.
What are the key properties of 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane?
4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane has a molecular weight of 588.00 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 135182783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).