methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate

C16H16F3NO3 — CID 134939920

IUPACmethyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H](C)[C@H](c2ccccc2)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c1-10-8-9-12(14(21)23-2)20(15(22)16(17,18)19)13(10)11-6-4-3-5-7-11/h3-10,12-13H,1-2H3/t10-,12+,13-/m1/s1
InChIKeyRBIUUBYKJDWYPV-KGYLQXTDSA-N
MW327.30 g/mol
LogP2.87
Rot. Bonds2

About methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate

methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate (PubChem CID 134939920) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
PubChem CID134939920
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Namemethyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H](C)[C@H](c2ccccc2)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c1-10-8-9-12(14(21)23-2)20(15(22)16(17,18)19)13(10)11-6-4-3-5-7-11/h3-10,12-13H,1-2H3/t10-,12+,13-/m1/s1
InChIKeyRBIUUBYKJDWYPV-KGYLQXTDSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate?
The IUPAC name of methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate (CID 134939920) is methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate?
The canonical SMILES for methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate is COC(=O)[C@@H]1C=C[C@@H](C)[C@H](c2ccccc2)N1C(=O)C(F)(F)F.
What is the InChIKey of methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate?
The InChIKey is RBIUUBYKJDWYPV-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-10-8-9-12(14(21)23-2)20(15(22)16(17,18)19)13(10)11-6-4-3-5-7-11/h3-10,12-13H,1-2H3/t10-,12+,13-/m1/s1.
What are the key properties of methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate?
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate is sourced from PubChem (CID 134939920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).