1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C14H20F3NO4 — CID 155935454

IUPAC1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)=C(C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3NO4/c1-8-6-10(11(19)21-5)18(7-9(8)14(15,16)17)12(20)22-13(2,3)4/h10H,6-7H2,1-5H3
InChIKeyNTRRSUZBZXYLBF-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.05
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 155935454) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID155935454
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)=C(C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3NO4/c1-8-6-10(11(19)21-5)18(7-9(8)14(15,16)17)12(20)22-13(2,3)4/h10H,6-7H2,1-5H3
InChIKeyNTRRSUZBZXYLBF-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-Boc-4-(difluoromethylene)pyrrolidine-2-carboxylate
CID 134895054
1-(tert-butyl) 2-methyl (S)-4-(difluoromethylene)pyrrolidine-1,2-dicarboxylate
CID 135016695
1-(tert-Butyl) 2-ethyl (S)-4-methyl-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 54234952
1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11572452
1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667929
1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58932163
1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 137544146
1-O-tert-butyl 2-O-methyl (2S)-4,5-dimethyl-2,3-dihydropyrrole-1,2-dicarboxylate
CID 135055593
1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155935626
1-O-tert-butyl 2-O-methyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 16088595
1-Tert-butyl 2-methyl 2-(trifluoromethyl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylate
CID 53441476
1-O-tert-butyl 2-O-methyl (2S)-3-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 139498030

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 155935454) is 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)C1CC(C)=C(C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is NTRRSUZBZXYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-8-6-10(11(19)21-5)18(7-9(8)14(15,16)17)12(20)22-13(2,3)4/h10H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.05, 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 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 155935454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).