tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde

C17H29F5N2O5 — CID 158528091

IUPACtert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=CC(F)(F)F.OC1CCNCC1F
InChIInChI=1S/C10H18FNO3.C5H10FNO.C2HF3O/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;6-4-3-7-2-1-5(4)8;3-2(4,5)1-6/h7-8,13H,4-6H2,1-3H3;4-5,7-8H,1-3H2;1H
InChIKeyHNALDBYNVKEHOQ-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.75
Rot. Bonds

About tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde

tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 158528091) has the molecular formula C17H29F5N2O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde
PubChem CID158528091
Molecular FormulaC17H29F5N2O5
Molecular Weight436.42 g/mol
Exact Mass436.20
IUPAC Nametert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=CC(F)(F)F.OC1CCNCC1F
InChIInChI=1S/C10H18FNO3.C5H10FNO.C2HF3O/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;6-4-3-7-2-1-5(4)8;3-2(4,5)1-6/h7-8,13H,4-6H2,1-3H3;4-5,7-8H,1-3H2;1H
InChIKeyHNALDBYNVKEHOQ-UHFFFAOYSA-N
XLogP1.75
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane;2,2,2-trifluoroacetaldehyde
CID 157512993
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine;2,2,2-trifluoroacetaldehyde
CID 157656205
Tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol
CID 159409062
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-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,5R)-3,5-difluoro-4-hydroxypiperidine-1-carboxylate;methane
CID 157948655
Tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
CID 158486235
Tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;2,2,6,6-tetradeuteriopiperidin-4-ol
CID 159847437
Tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidine
CID 160137916
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol
CID 160670164
Tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol
CID 161384591
Tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-ol
CID 169427843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde (CID 158528091) is tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=CC(F)(F)F.OC1CCNCC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde?
The InChIKey is HNALDBYNVKEHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3.C5H10FNO.C2HF3O/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;6-4-3-7-2-1-5(4)8;3-2(4,5)1-6/h7-8,13H,4-6H2,1-3H3;4-5,7-8H,1-3H2;1H.
What are the key properties of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde?
tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 436.42 g/mol, XLogP of 1.75, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158528091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).