tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate

C15H22F4N4O2 — CID 135178904

IUPACtert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1n[nH]c(CCCC(F)(F)F)n1
InChIInChI=1S/C15H22F4N4O2/c1-14(2,3)25-13(24)23-8-9(16)7-10(23)12-20-11(21-22-12)5-4-6-15(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,21,22)/t9-,10+/m1/s1
InChIKeyXUITYTCWECINPY-ZJUUUORDSA-N
MW366.36 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 135178904) has the molecular formula C15H22F4N4O2 and a molecular weight of 366.36 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID135178904
Molecular FormulaC15H22F4N4O2
Molecular Weight366.36 g/mol
Exact Mass366.17
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1n[nH]c(CCCC(F)(F)F)n1
InChIInChI=1S/C15H22F4N4O2/c1-14(2,3)25-13(24)23-8-9(16)7-10(23)12-20-11(21-22-12)5-4-6-15(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,21,22)/t9-,10+/m1/s1
InChIKeyXUITYTCWECINPY-ZJUUUORDSA-N
XLogP3.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate (CID 135178904) is tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1n[nH]c(CCCC(F)(F)F)n1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is XUITYTCWECINPY-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H22F4N4O2/c1-14(2,3)25-13(24)23-8-9(16)7-10(23)12-20-11(21-22-12)5-4-6-15(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,21,22)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135178904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).