Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C19H33F2N3O2 — CID 176107155

IUPACtert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CC2)C3CCNCC3(F)F)CC1
InChIInChI=1S/C19H33F2N3O2/c1-17(2,3)26-16(25)24-12-7-18(8-13-24)5-10-23(11-6-18)15-4-9-22-14-19(15,20)21/h15,22H,4-14H2,1-3H3
InChIKeyHUMJBMPQYQAQCN-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.70
Rot. Bonds3

About Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 176107155) has the molecular formula C19H33F2N3O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound NameTert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID176107155
Molecular FormulaC19H33F2N3O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Nametert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CC2)C3CCNCC3(F)F)CC1
InChIInChI=1S/C19H33F2N3O2/c1-17(2,3)26-16(25)24-12-7-18(8-13-24)5-10-23(11-6-18)15-4-9-22-14-19(15,20)21/h15,22H,4-14H2,1-3H3
InChIKeyHUMJBMPQYQAQCN-UHFFFAOYSA-N
XLogP2.70
TPSA44.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity503

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 176107155) is tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(CC2)C3CCNCC3(F)F)CC1.
What is the InChIKey of Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is HUMJBMPQYQAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N3O2/c1-17(2,3)26-16(25)24-12-7-18(8-13-24)5-10-23(11-6-18)15-4-9-22-14-19(15,20)21/h15,22H,4-14H2,1-3H3.
What are the key properties of Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 176107155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).