2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane

C20H37F2N3 — CID 176633970

IUPAC2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane
SMILESCC(C)(C)N1CCC(CN2CC(F)(F)C3(C2)CN(C(C)(C)C)C3)CC1
InChIInChI=1S/C20H37F2N3/c1-17(2,3)24-9-7-16(8-10-24)11-23-12-19(20(21,22)15-23)13-25(14-19)18(4,5)6/h16H,7-15H2,1-6H3
InChIKeyOJNMWKLTAQLICK-UHFFFAOYSA-N
MW357.53 g/mol
LogP3.55
Rot. Bonds2

About 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane

2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane (PubChem CID 176633970) has the molecular formula C20H37F2N3 and a molecular weight of 357.53 g/mol. Its IUPAC name is 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane
PubChem CID176633970
Molecular FormulaC20H37F2N3
Molecular Weight357.53 g/mol
Exact Mass357.30
IUPAC Name2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane
SMILESCC(C)(C)N1CCC(CN2CC(F)(F)C3(C2)CN(C(C)(C)C)C3)CC1
InChIInChI=1S/C20H37F2N3/c1-17(2,3)24-9-7-16(8-10-24)11-23-12-19(20(21,22)15-23)13-25(14-19)18(4,5)6/h16H,7-15H2,1-6H3
InChIKeyOJNMWKLTAQLICK-UHFFFAOYSA-N
XLogP3.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane (CID 176633970) is 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane is CC(C)(C)N1CCC(CN2CC(F)(F)C3(C2)CN(C(C)(C)C)C3)CC1.
What is the InChIKey of 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane?
The InChIKey is OJNMWKLTAQLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2N3/c1-17(2,3)24-9-7-16(8-10-24)11-23-12-19(20(21,22)15-23)13-25(14-19)18(4,5)6/h16H,7-15H2,1-6H3.
What are the key properties of 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane?
2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane has a molecular weight of 357.53 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 176633970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).