tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol

C15H26F4N2O4 — CID 159409062

IUPACtert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(O)C1.OC1CNCCC1(F)F
InChIInChI=1S/C10H17F2NO3.C5H9F2NO/c1-9(2,3)16-8(15)13-5-4-10(11,12)7(14)6-13;6-5(7)1-2-8-3-4(5)9/h7,14H,4-6H2,1-3H3;4,8-9H,1-3H2
InChIKeyLOIMHGAWBNTYGB-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.60
Rot. Bonds

About tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol

tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol (PubChem CID 159409062) has the molecular formula C15H26F4N2O4 and a molecular weight of 374.38 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol
PubChem CID159409062
Molecular FormulaC15H26F4N2O4
Molecular Weight374.38 g/mol
Exact Mass374.18
IUPAC Nametert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(O)C1.OC1CNCCC1(F)F
InChIInChI=1S/C10H17F2NO3.C5H9F2NO/c1-9(2,3)16-8(15)13-5-4-10(11,12)7(14)6-13;6-5(7)1-2-8-3-4(5)9/h7,14H,4-6H2,1-3H3;4,8-9H,1-3H2
InChIKeyLOIMHGAWBNTYGB-UHFFFAOYSA-N
XLogP1.60
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde
CID 158528091
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
CID 160887590
tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 53392410
Ethyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 84083161
Tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
CID 122154617
tert-butyl 4-(hydroxymethyl)-4-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]piperidine-1-carboxylate
CID 125536585
tert-butyl 4-(hydroxymethyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]piperidine-1-carboxylate
CID 125536586
tert-Butyl (3R,5S)-3-hydroxy-5-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 146160473
(3R, 5S)-3-Hydroxy-5-(2,2,2-trifluoro-acetylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 155888955
(3S,5R)-3-Hydroxy-5-(2,2,2-trifluoro-acetylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 155921021
tert-butyl N-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]carbamate
CID 165895531
tert-butyl (3S,4S)-3-hydroxy-4-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 165925649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol?
The IUPAC name of tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol (CID 159409062) is tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol?
The canonical SMILES for tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol is CC(C)(C)OC(=O)N1CCC(F)(F)C(O)C1.OC1CNCCC1(F)F.
What is the InChIKey of tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol?
The InChIKey is LOIMHGAWBNTYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3.C5H9F2NO/c1-9(2,3)16-8(15)13-5-4-10(11,12)7(14)6-13;6-5(7)1-2-8-3-4(5)9/h7,14H,4-6H2,1-3H3;4,8-9H,1-3H2.
What are the key properties of tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol?
tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol has a molecular weight of 374.38 g/mol, XLogP of 1.60, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol is sourced from PubChem (CID 159409062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).