sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate

C45H81F3N3NaO14 — CID 165049304

IUPACsodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCO.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.[Na+]
InChIInChI=1S/3C13H22FNO4.C4H9O.C2H6O.Na/c3*1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4;1-4(2,3)5;1-2-3;/h3*9-10H,5-8H2,1-4H3;1-3H3;3H,2H2,1H3;/q;;;-1;;+1
InChIKeyPKHVUNJUUFLGLO-UHFFFAOYSA-N
MW968.13 g/mol
LogP3.58
Rot. Bonds6

About sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate

sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate (PubChem CID 165049304) has the molecular formula C45H81F3N3NaO14 and a molecular weight of 968.13 g/mol. Its IUPAC name is sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate.

Molecular Properties

Compound Namesodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate
PubChem CID165049304
Molecular FormulaC45H81F3N3NaO14
Molecular Weight968.13 g/mol
Exact Mass967.56
IUPAC Namesodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCO.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.[Na+]
InChIInChI=1S/3C13H22FNO4.C4H9O.C2H6O.Na/c3*1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4;1-4(2,3)5;1-2-3;/h3*9-10H,5-8H2,1-4H3;1-3H3;3H,2H2,1H3;/q;;;-1;;+1
InChIKeyPKHVUNJUUFLGLO-UHFFFAOYSA-N
XLogP3.58
TPSA210.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.13
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl 3-methyl (3S,5R)-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 176470599
1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 158065945
tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate
CID 158824274
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 159507364
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 159619136
1-O-tert-butyl 3-O-methyl 5-methylpiperidine-1,3-dicarboxylate;5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 160323309
3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium
CID 160525106
CID 160891445
CID 160891445
1-O-tert-butyl 3-O-methyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 161069811
1-O-tert-butyl 3-O-methyl (3S)-piperidine-1,3-dicarboxylate;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 161069812
1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 161069813
1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 167645793

Frequently Asked Questions

What is the IUPAC name of sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate?
The IUPAC name of sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate (CID 165049304) is sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate.
What is the SMILES notation for sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate?
The canonical SMILES for sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate is CC(C)(C)[O-].CCO.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.[Na+].
What is the InChIKey of sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate?
The InChIKey is PKHVUNJUUFLGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H22FNO4.C4H9O.C2H6O.Na/c3*1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4;1-4(2,3)5;1-2-3;/h3*9-10H,5-8H2,1-4H3;1-3H3;3H,2H2,1H3;/q;;;-1;;+1.
What are the key properties of sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate?
sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate has a molecular weight of 968.13 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate is sourced from PubChem (CID 165049304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).