1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate

C21H25F3N2O4 — CID 167488462

IUPAC1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C#Cc2cccc(C(F)(F)F)n2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25F3N2O4/c1-5-29-17(27)20(11-7-13-26(14-20)18(28)30-19(2,3)4)12-10-15-8-6-9-16(25-15)21(22,23)24/h6,8-9H,5,7,11,13-14H2,1-4H3
InChIKeyKABOKTYPVXTGCL-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.03
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate (PubChem CID 167488462) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate
PubChem CID167488462
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C#Cc2cccc(C(F)(F)F)n2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25F3N2O4/c1-5-29-17(27)20(11-7-13-26(14-20)18(28)30-19(2,3)4)12-10-15-8-6-9-16(25-15)21(22,23)24/h6,8-9H,5,7,11,13-14H2,1-4H3
InChIKeyKABOKTYPVXTGCL-UHFFFAOYSA-N
XLogP4.03
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate
CID 68714989
1-O-tert-butyl 3-O-ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1,3-dicarboxylate
CID 69438814
ethyl 1-[6-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylate
CID 165342758
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate
CID 71060655
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate (CID 167488462) is 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate is CCOC(=O)C1(C#Cc2cccc(C(F)(F)F)n2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate?
The InChIKey is KABOKTYPVXTGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-5-29-17(27)20(11-7-13-26(14-20)18(28)30-19(2,3)4)12-10-15-8-6-9-16(25-15)21(22,23)24/h6,8-9H,5,7,11,13-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate has a molecular weight of 426.44 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 167488462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).