methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate

C14H16F3N3O4 — CID 50977449

IUPACmethyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)CN1C
InChIInChI=1S/C14H16F3N3O4/c1-20-6-7(5-9(20)13(23)24-2)18-11(21)8-3-4-10(14(15,16)17)19-12(8)22/h3-4,7,9H,5-6H2,1-2H3,(H,18,21)(H,19,22)/t7-,9-/m0/s1
InChIKeyFNGFCMGHMCUHMB-CBAPKCEASA-N
MW347.29 g/mol
LogP0.37
Rot. Bonds3

About methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate (PubChem CID 50977449) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate
PubChem CID50977449
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Namemethyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)CN1C
InChIInChI=1S/C14H16F3N3O4/c1-20-6-7(5-9(20)13(23)24-2)18-11(21)8-3-4-10(14(15,16)17)19-12(8)22/h3-4,7,9H,5-6H2,1-2H3,(H,18,21)(H,19,22)/t7-,9-/m0/s1
InChIKeyFNGFCMGHMCUHMB-CBAPKCEASA-N
XLogP0.37
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate (CID 50977449) is methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)CN1C.
What is the InChIKey of methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is FNGFCMGHMCUHMB-CBAPKCEASA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-20-6-7(5-9(20)13(23)24-2)18-11(21)8-3-4-10(14(15,16)17)19-12(8)22/h3-4,7,9H,5-6H2,1-2H3,(H,18,21)(H,19,22)/t7-,9-/m0/s1.
What are the key properties of methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-methyl-4-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50977449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).