(2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid

C19H18F17NO4 — CID 11114938

IUPAC(2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H18F17NO4/c1-11(2,41-10(40)37-7-3-4-8(37)9(38)39)5-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8H,3-7H2,1-2H3,(H,38,39)/t8-/m0/s1
InChIKeyWSYBBAUEMJLWSB-QMMMGPOBSA-N
MW647.32 g/mol
LogP7.24
Rot. Bonds11

About (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid

(2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 11114938) has the molecular formula C19H18F17NO4 and a molecular weight of 647.32 g/mol. Its IUPAC name is (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID11114938
Molecular FormulaC19H18F17NO4
Molecular Weight647.32 g/mol
Exact Mass647.10
IUPAC Name(2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H18F17NO4/c1-11(2,41-10(40)37-7-3-4-8(37)9(38)39)5-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8H,3-7H2,1-2H3,(H,38,39)/t8-/m0/s1
InChIKeyWSYBBAUEMJLWSB-QMMMGPOBSA-N
XLogP7.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.32
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid (CID 11114938) is (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid is CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is WSYBBAUEMJLWSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H18F17NO4/c1-11(2,41-10(40)37-7-3-4-8(37)9(38)39)5-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8H,3-7H2,1-2H3,(H,38,39)/t8-/m0/s1.
What are the key properties of (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 647.32 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11114938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).