tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane

C17H32F2N2O3 — CID 162726298

IUPACtert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)C(F)(F)C1
InChIInChI=1S/C15H26F2N2O3.C2H6/c1-14(2,3)22-13(21)19-9-6-12(15(16,17)10-19)18-7-4-11(20)5-8-18;1-2/h11-12,20H,4-10H2,1-3H3;1-2H3
InChIKeyIGQCIGISOFANIA-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane

tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane (PubChem CID 162726298) has the molecular formula C17H32F2N2O3 and a molecular weight of 350.45 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane
PubChem CID162726298
Molecular FormulaC17H32F2N2O3
Molecular Weight350.45 g/mol
Exact Mass350.24
IUPAC Nametert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)C(F)(F)C1
InChIInChI=1S/C15H26F2N2O3.C2H6/c1-14(2,3)22-13(21)19-9-6-12(15(16,17)10-19)18-7-4-11(20)5-8-18;1-2/h11-12,20H,4-10H2,1-3H3;1-2H3
InChIKeyIGQCIGISOFANIA-UHFFFAOYSA-N
XLogP3.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 56932106
Tert-butyl 4-hydroxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 82018022
tert-Butyl (4S)-3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 86332241
tert-Butyl (4R)-3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 86332242
(2S,4R)-rel-tert-butyl 4-hydroxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 89650124
Tert-butyl cis-4-hydroxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 89650125
Rac-tert-butyl (2R,4R)-4-hydroxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 97289662
tert-butyl (2S,4S)-4-hydroxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 97289663
tert-butyl (3S,4S)-3-fluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 155345330
tert-butyl (3R,4R)-3-fluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 155345331
Tert-butyl 3-fluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 155345333
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159549927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane (CID 162726298) is tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane?
The InChIKey is IGQCIGISOFANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O3.C2H6/c1-14(2,3)22-13(21)19-9-6-12(15(16,17)10-19)18-7-4-11(20)5-8-18;1-2/h11-12,20H,4-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane?
tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane has a molecular weight of 350.45 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 162726298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).