2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid

C17H19FN2O6 — CID 68978593

IUPAC2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)O
InChIInChI=1S/C17H19FN2O6/c1-2-25-15(21)14-6-11(8-20(14)16(22)23)26-17(24)19-7-10-4-3-5-13(18)12(10)9-19/h3-5,11,14H,2,6-9H2,1H3,(H,22,23)
InChIKeyKIBHPXKBILIAHR-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.96
Rot. Bonds3

About 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid

2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid (PubChem CID 68978593) has the molecular formula C17H19FN2O6 and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
PubChem CID68978593
Molecular FormulaC17H19FN2O6
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)O
InChIInChI=1S/C17H19FN2O6/c1-2-25-15(21)14-6-11(8-20(14)16(22)23)26-17(24)19-7-10-4-3-5-13(18)12(10)9-19/h3-5,11,14H,2,6-9H2,1H3,(H,22,23)
InChIKeyKIBHPXKBILIAHR-UHFFFAOYSA-N
XLogP1.96
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid (CID 68978593) is 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid is CCOC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid?
The InChIKey is KIBHPXKBILIAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6/c1-2-25-15(21)14-6-11(8-20(14)16(22)23)26-17(24)19-7-10-4-3-5-13(18)12(10)9-19/h3-5,11,14H,2,6-9H2,1H3,(H,22,23).
What are the key properties of 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid?
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid has a molecular weight of 366.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68978593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).