(2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

C20H15F21N4O3 — CID 72702190

IUPAC(2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](n2cc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)CN1
InChIInChI=1S/C20H15F21N4O3/c21-11(22,1-2-48-6-7-5-45(44-43-7)8-3-9(10(46)47)42-4-8)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h5,8-9,42H,1-4,6H2,(H,46,47)/t8-,9+/m1/s1
InChIKeyZPMXUZPNAGTOTG-BDAKNGLRSA-N
MW758.32 g/mol
LogP6.45
Rot. Bonds15

About (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 72702190) has the molecular formula C20H15F21N4O3 and a molecular weight of 758.32 g/mol. Its IUPAC name is (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID72702190
Molecular FormulaC20H15F21N4O3
Molecular Weight758.32 g/mol
Exact Mass758.08
IUPAC Name(2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](n2cc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)CN1
InChIInChI=1S/C20H15F21N4O3/c21-11(22,1-2-48-6-7-5-45(44-43-7)8-3-9(10(46)47)42-4-8)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h5,8-9,42H,1-4,6H2,(H,46,47)/t8-,9+/m1/s1
InChIKeyZPMXUZPNAGTOTG-BDAKNGLRSA-N
XLogP6.45
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.32
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 72702190) is (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](n2cc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZPMXUZPNAGTOTG-BDAKNGLRSA-N. The full InChI is InChI=1S/C20H15F21N4O3/c21-11(22,1-2-48-6-7-5-45(44-43-7)8-3-9(10(46)47)42-4-8)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h5,8-9,42H,1-4,6H2,(H,46,47)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 758.32 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxymethyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 72702190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).