1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

C19H22F3NO4 — CID 176761615

IUPAC1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3NO4/c1-18(2,3)27-17(25)23-10-9-13(11-15(23)16(24)26-4)12-5-7-14(8-6-12)19(20,21)22/h5-8,11,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyVOPNOQZNFUZPJB-OAHLLOKOSA-N
MW385.38 g/mol
LogP4.27
Rot. Bonds2

About 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 176761615) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID176761615
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3NO4/c1-18(2,3)27-17(25)23-10-9-13(11-15(23)16(24)26-4)12-5-7-14(8-6-12)19(20,21)22/h5-8,11,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyVOPNOQZNFUZPJB-OAHLLOKOSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate with MolForge

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Related Compounds

Methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
CID 46086686
tert-Butyl (S)-6-(4-(trifluoromethyl)phenyl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 85470684
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
Methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
Methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018437
Methyl 3-methyl-8-(2-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018438
Methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
CID 135018439
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162414719
methyl (2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylate
CID 5459684
methyl (2S,3S,6R)-3-methyl-2-phenyl-6-prop-2-enyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate
CID 49858846
tert-butyl 4-(4-(trifluoromethyl)phenyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 18364827

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 176761615) is 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)[C@H]1C=C(c2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is VOPNOQZNFUZPJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-18(2,3)27-17(25)23-10-9-13(11-15(23)16(24)26-4)12-5-7-14(8-6-12)19(20,21)22/h5-8,11,15H,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl (6R)-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 176761615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).