tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C17H20ClF3N2O3 — CID 177207205

About tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177207205) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 177207205
• Molecular Formula: C17H20ClF3N2O3
• Molecular Weight: 392.81 g/mol
• Exact Mass: 392.11
• IUPAC Name: tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: C[C@@H]1CC(O)=C(c2ccc(C(F)(F)F)nc2Cl)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C17H20ClF3N2O3/c1-9-7-11(24)13(23(8-9)15(25)26-16(2,3)4)10-5-6-12(17(19,20)21)22-14(10)18/h5-6,9,24H,7-8H2,1-4H3/t9-/m1/s1
• InChIKey: ZNRCELGPKGIWHJ-SECBINFHSA-N
• XLogP: 5.26
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 177207205) is tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CC(O)=C(c2ccc(C(F)(F)F)nc2Cl)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is ZNRCELGPKGIWHJ-SECBINFHSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-9-7-11(24)13(23(8-9)15(25)26-16(2,3)4)10-5-6-12(17(19,20)21)22-14(10)18/h5-6,9,24H,7-8H2,1-4H3/t9-/m1/s1.

What are the key properties of tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?

tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 392.81 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177207205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).