(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid

C11H14F4N4O2 — CID 126623960

IUPAC(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1c1n[nH]c(CCCC(F)(F)F)n1
InChIInChI=1S/C11H14F4N4O2/c12-6-4-7(19(5-6)10(20)21)9-16-8(17-18-9)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,20,21)(H,16,17,18)/t6-,7+/m1/s1
InChIKeyBUHNQCWTZLPMGJ-RQJHMYQMSA-N
MW310.25 g/mol
LogP2.45
Rot. Bonds4

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

(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid (PubChem CID 126623960) has the molecular formula C11H14F4N4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid
PubChem CID126623960
Molecular FormulaC11H14F4N4O2
Molecular Weight310.25 g/mol
Exact Mass310.11
IUPAC Name(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1c1n[nH]c(CCCC(F)(F)F)n1
InChIInChI=1S/C11H14F4N4O2/c12-6-4-7(19(5-6)10(20)21)9-16-8(17-18-9)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,20,21)(H,16,17,18)/t6-,7+/m1/s1
InChIKeyBUHNQCWTZLPMGJ-RQJHMYQMSA-N
XLogP2.45
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid (CID 126623960) is (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)C[C@H]1c1n[nH]c(CCCC(F)(F)F)n1.
What is the InChIKey of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is BUHNQCWTZLPMGJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14F4N4O2/c12-6-4-7(19(5-6)10(20)21)9-16-8(17-18-9)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,20,21)(H,16,17,18)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 310.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).