tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid

C18H33F5N2O6 — CID 160887590

IUPACtert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=C(O)C(F)(F)F.OC1CCNCC1F
InChIInChI=1S/C10H18FNO3.C5H10FNO.C2HF3O2.CH4/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)7;/h7-8,13H,4-6H2,1-3H3;4-5,7-8H,1-3H2;(H,6,7);1H4
InChIKeyNMSJKKTWOVMMFQ-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.27
Rot. Bonds

About tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid

tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid (PubChem CID 160887590) has the molecular formula C18H33F5N2O6 and a molecular weight of 468.46 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
PubChem CID160887590
Molecular FormulaC18H33F5N2O6
Molecular Weight468.46 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=C(O)C(F)(F)F.OC1CCNCC1F
InChIInChI=1S/C10H18FNO3.C5H10FNO.C2HF3O2.CH4/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)7;/h7-8,13H,4-6H2,1-3H3;4-5,7-8H,1-3H2;(H,6,7);1H4
InChIKeyNMSJKKTWOVMMFQ-UHFFFAOYSA-N
XLogP2.27
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde
CID 158528091
tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 158998920
Tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol
CID 159409062
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 160533765
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 160536655
tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 161390819
Tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylpiperidine-1-carboxylate
CID 164100659
tert-butyl (3R,4S)-4-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl (3S,4R)-4-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate
CID 176470388
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid (CID 160887590) is tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=C(O)C(F)(F)F.OC1CCNCC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid?
The InChIKey is NMSJKKTWOVMMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3.C5H10FNO.C2HF3O2.CH4/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)7;/h7-8,13H,4-6H2,1-3H3;4-5,7-8H,1-3H2;(H,6,7);1H4.
What are the key properties of tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid?
tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid has a molecular weight of 468.46 g/mol, XLogP of 2.27, 0 rotatable bonds, 4 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;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160887590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).