tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane

C18H36F2N2O4 — CID 158486235

IUPACtert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(O)C(CF)C1.OC1CCNCC1CF
InChIInChI=1S/C11H20FNO3.C6H12FNO.CH4/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13;7-3-5-4-8-2-1-6(5)9;/h8-9,14H,4-7H2,1-3H3;5-6,8-9H,1-4H2;1H4
InChIKeyHIDCBAFYDSDYMT-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane

tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane (PubChem CID 158486235) has the molecular formula C18H36F2N2O4 and a molecular weight of 382.49 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
PubChem CID158486235
Molecular FormulaC18H36F2N2O4
Molecular Weight382.49 g/mol
Exact Mass382.26
IUPAC Nametert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(O)C(CF)C1.OC1CCNCC1CF
InChIInChI=1S/C11H20FNO3.C6H12FNO.CH4/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13;7-3-5-4-8-2-1-6(5)9;/h8-9,14H,4-7H2,1-3H3;5-6,8-9H,1-4H2;1H4
InChIKeyHIDCBAFYDSDYMT-UHFFFAOYSA-N
XLogP2.14
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
CID 157420851
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl 4-hydroxy-3-(3-methylbutyl)piperidine-1-carboxylate
CID 114451997
tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate
CID 114452021
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-(2-ethylsulfanylethyl)-4-hydroxypiperidine-1-carboxylate
CID 114452020
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl 4-hydroxy-3-(2-propylsulfonylethyl)piperidine-1-carboxylate
CID 106729052
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane?
The IUPAC name of tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane (CID 158486235) is tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane.
What is the SMILES notation for tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane?
The canonical SMILES for tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane is C.CC(C)(C)OC(=O)N1CCC(O)C(CF)C1.OC1CCNCC1CF.
What is the InChIKey of tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane?
The InChIKey is HIDCBAFYDSDYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO3.C6H12FNO.CH4/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13;7-3-5-4-8-2-1-6(5)9;/h8-9,14H,4-7H2,1-3H3;5-6,8-9H,1-4H2;1H4.
What are the key properties of tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane?
tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane has a molecular weight of 382.49 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane is sourced from PubChem (CID 158486235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).