tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate

C21H26F3NO3 — CID 122399044

IUPACtert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
SMILESCCCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)C(C(F)(F)F)=C[C@@H]1c1ccccc1
InChIInChI=1S/C21H26F3NO3/c1-5-6-12-15-16(14-10-8-7-9-11-14)13-17(21(22,23)24)25(18(15)26)19(27)28-20(2,3)4/h7-11,13,15-16H,5-6,12H2,1-4H3/t15-,16+/m0/s1
InChIKeyMHNRLYVQIPXGCU-JKSUJKDBSA-N
MW397.44 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate

tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate (PubChem CID 122399044) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
PubChem CID122399044
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Nametert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
SMILESCCCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)C(C(F)(F)F)=C[C@@H]1c1ccccc1
InChIInChI=1S/C21H26F3NO3/c1-5-6-12-15-16(14-10-8-7-9-11-14)13-17(21(22,23)24)25(18(15)26)19(27)28-20(2,3)4/h7-11,13,15-16H,5-6,12H2,1-4H3/t15-,16+/m0/s1
InChIKeyMHNRLYVQIPXGCU-JKSUJKDBSA-N
XLogP5.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
CID 122399047
tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
CID 164672807
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
tert-butyl 3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxo-5-phenylimidazolidine-1-carboxylate
CID 11440384
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
3-butyl-1-(hydroxymethyl)-4-phenylazetidin-2-one
CID 11776163
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
CID 23372153
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10785704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate (CID 122399044) is tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate is CCCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)C(C(F)(F)F)=C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
The InChIKey is MHNRLYVQIPXGCU-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-5-6-12-15-16(14-10-8-7-9-11-14)13-17(21(22,23)24)25(18(15)26)19(27)28-20(2,3)4/h7-11,13,15-16H,5-6,12H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate is sourced from PubChem (CID 122399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).