1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate

C13H20F3NO4 — CID 135135275

IUPAC1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,3)21-11(19)17-6-8(10(18)20-4)5-9(7-17)13(14,15)16/h8-9H,5-7H2,1-4H3
InChIKeyNONJHXVASFECAD-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.59
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate (PubChem CID 135135275) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
PubChem CID135135275
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,3)21-11(19)17-6-8(10(18)20-4)5-9(7-17)13(14,15)16/h8-9H,5-7H2,1-4H3
InChIKeyNONJHXVASFECAD-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate
CID 105495801
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
CID 162422265
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161415627

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate (CID 135135275) is 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate is COC(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The InChIKey is NONJHXVASFECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-12(2,3)21-11(19)17-6-8(10(18)20-4)5-9(7-17)13(14,15)16/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate has a molecular weight of 311.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 135135275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).