tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C18H19F5N4O3 — CID 176786709

IUPACtert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(C(F)(F)F)nc1NC(=O)C1C[C@](F)(CF)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H19F5N4O3/c1-16(2,3)30-15(29)27-9-17(20,8-19)7-11(27)14(28)26-13-10(24-4)5-6-12(25-13)18(21,22)23/h5-6,11H,7-9H2,1-3H3,(H,25,26,28)/t11?,17-/m0/s1
InChIKeyIXGHHDUTEXJPHC-KLLZUTDZSA-N
MW434.37 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176786709) has the molecular formula C18H19F5N4O3 and a molecular weight of 434.37 g/mol. Its IUPAC name is tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID176786709
Molecular FormulaC18H19F5N4O3
Molecular Weight434.37 g/mol
Exact Mass434.14
IUPAC Nametert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(C(F)(F)F)nc1NC(=O)C1C[C@](F)(CF)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H19F5N4O3/c1-16(2,3)30-15(29)27-9-17(20,8-19)7-11(27)14(28)26-13-10(24-4)5-6-12(25-13)18(21,22)23/h5-6,11H,7-9H2,1-3H3,(H,25,26,28)/t11?,17-/m0/s1
InChIKeyIXGHHDUTEXJPHC-KLLZUTDZSA-N
XLogP4.28
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate
CID 156837451
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 161037887
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 155904404
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 126643499
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 135360717
tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176786593
tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162768781
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
CID 177207068
CID 177207068
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 176786709) is tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(C(F)(F)F)nc1NC(=O)C1C[C@](F)(CF)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IXGHHDUTEXJPHC-KLLZUTDZSA-N. The full InChI is InChI=1S/C18H19F5N4O3/c1-16(2,3)30-15(29)27-9-17(20,8-19)7-11(27)14(28)26-13-10(24-4)5-6-12(25-13)18(21,22)23/h5-6,11H,7-9H2,1-3H3,(H,25,26,28)/t11?,17-/m0/s1.
What are the key properties of tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 434.37 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176786709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).