tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate

C16H21F2NO3 — CID 54596029

IUPACtert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)cc(F)c2)C(O)C1
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-5-4-13(14(20)9-19)10-6-11(17)8-12(18)7-10/h6-8,13-14,20H,4-5,9H2,1-3H3
InChIKeyCYIOEHSDBQCTNI-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate

tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 54596029) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
PubChem CID54596029
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)cc(F)c2)C(O)C1
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-5-4-13(14(20)9-19)10-6-11(17)8-12(18)7-10/h6-8,13-14,20H,4-5,9H2,1-3H3
InChIKeyCYIOEHSDBQCTNI-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4R)-4-(6-fluoro-1H-indol-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 10544697
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate (CID 54596029) is tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)cc(F)c2)C(O)C1.
What is the InChIKey of tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is CYIOEHSDBQCTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-5-4-13(14(20)9-19)10-6-11(17)8-12(18)7-10/h6-8,13-14,20H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 54596029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).