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

C39H72FN3 — CID 135171813

IUPAC4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)(C)C1N(C(C)(C)C)C(CC(C)(C)C2C3CC3C(CC(C)(C)C3CC(F)CN3C(C)(C)C)N2C(C)(C)C)CC12CC2
InChIInChI=1S/C39H72FN3/c1-33(2,3)32-39(17-18-39)22-26(42(32)35(7,8)9)21-38(15,16)31-28-20-27(28)29(43(31)36(10,11)12)23-37(13,14)30-19-25(40)24-41(30)34(4,5)6/h25-32H,17-24H2,1-16H3
InChIKeyPYQYYAJOKSZRJV-UHFFFAOYSA-N
MW602.02 g/mol
LogP9.59
Rot. Bonds6

About 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane (PubChem CID 135171813) has the molecular formula C39H72FN3 and a molecular weight of 602.02 g/mol. Its IUPAC name is 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane
PubChem CID135171813
Molecular FormulaC39H72FN3
Molecular Weight602.02 g/mol
Exact Mass601.57
IUPAC Name4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)(C)C1N(C(C)(C)C)C(CC(C)(C)C2C3CC3C(CC(C)(C)C3CC(F)CN3C(C)(C)C)N2C(C)(C)C)CC12CC2
InChIInChI=1S/C39H72FN3/c1-33(2,3)32-39(17-18-39)22-26(42(32)35(7,8)9)21-38(15,16)31-28-20-27(28)29(43(31)36(10,11)12)23-37(13,14)30-19-25(40)24-41(30)34(4,5)6/h25-32H,17-24H2,1-16H3
InChIKeyPYQYYAJOKSZRJV-UHFFFAOYSA-N
XLogP9.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.02
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane (CID 135171813) is 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane is CC(C)(C)C1N(C(C)(C)C)C(CC(C)(C)C2C3CC3C(CC(C)(C)C3CC(F)CN3C(C)(C)C)N2C(C)(C)C)CC12CC2.
What is the InChIKey of 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane?
The InChIKey is PYQYYAJOKSZRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72FN3/c1-33(2,3)32-39(17-18-39)22-26(42(32)35(7,8)9)21-38(15,16)31-28-20-27(28)29(43(31)36(10,11)12)23-37(13,14)30-19-25(40)24-41(30)34(4,5)6/h25-32H,17-24H2,1-16H3.
What are the key properties of 4,5-ditert-butyl-6-[2-[3-tert-butyl-4-[2-(1-tert-butyl-4-fluoropyrrolidin-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-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane has a molecular weight of 602.02 g/mol, XLogP of 9.59, 6 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-(1-tert-butyl-4-fluoropyrrolidin-2-yl)-2-methylpropyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 135171813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).