tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate

C21H30F4N3O3+ — CID 177113632

IUPACtert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc[n+](O)c(CN3CCC(F)(F)CC3)c2)C1
InChIInChI=1S/C21H30F4N3O3/c1-19(2,3)31-18(29)27-11-7-21(24,25)17(14-27)15-4-8-28(30)16(12-15)13-26-9-5-20(22,23)6-10-26/h4,8,12,17,30H,5-7,9-11,13-14H2,1-3H3/q+1
InChIKeyDSEPPTZLYCLSPH-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 177113632) has the molecular formula C21H30F4N3O3+ and a molecular weight of 448.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID177113632
Molecular FormulaC21H30F4N3O3+
Molecular Weight448.48 g/mol
Exact Mass448.22
IUPAC Nametert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc[n+](O)c(CN3CCC(F)(F)CC3)c2)C1
InChIInChI=1S/C21H30F4N3O3/c1-19(2,3)31-18(29)27-11-7-21(24,25)17(14-27)15-4-8-28(30)16(12-15)13-26-9-5-20(22,23)6-10-26/h4,8,12,17,30H,5-7,9-11,13-14H2,1-3H3/q+1
InChIKeyDSEPPTZLYCLSPH-UHFFFAOYSA-N
XLogP3.80
TPSA56.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 163238113
CID 163238113
tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
CID 164734647
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 149148735
(3S,4S)-3-(3,4-dichlorophenyl)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91012008
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
CID 90919805
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate (CID 177113632) is tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc[n+](O)c(CN3CCC(F)(F)CC3)c2)C1.
What is the InChIKey of tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is DSEPPTZLYCLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N3O3/c1-19(2,3)31-18(29)27-11-7-21(24,25)17(14-27)15-4-8-28(30)16(12-15)13-26-9-5-20(22,23)6-10-26/h4,8,12,17,30H,5-7,9-11,13-14H2,1-3H3/q+1.
What are the key properties of tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 177113632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).