(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid

C16H17FN2O6 — CID 59441238

IUPAC(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CO
InChIInChI=1S/C16H17FN2O6/c17-12-3-1-2-9-5-18(7-11(9)12)16(24)25-10-4-13(15(22)23)19(6-10)14(21)8-20/h1-3,10,13,20H,4-8H2,(H,22,23)/t10-,13+/m1/s1
InChIKeyLSPBZRGELYCBQC-MFKMUULPSA-N
MW352.32 g/mol
LogP0.32
Rot. Bonds3

About (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 59441238) has the molecular formula C16H17FN2O6 and a molecular weight of 352.32 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
PubChem CID59441238
Molecular FormulaC16H17FN2O6
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CO
InChIInChI=1S/C16H17FN2O6/c17-12-3-1-2-9-5-18(7-11(9)12)16(24)25-10-4-13(15(22)23)19(6-10)14(21)8-20/h1-3,10,13,20H,4-8H2,(H,22,23)/t10-,13+/m1/s1
InChIKeyLSPBZRGELYCBQC-MFKMUULPSA-N
XLogP0.32
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid (CID 59441238) is (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CO.
What is the InChIKey of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LSPBZRGELYCBQC-MFKMUULPSA-N. The full InChI is InChI=1S/C16H17FN2O6/c17-12-3-1-2-9-5-18(7-11(9)12)16(24)25-10-4-13(15(22)23)19(6-10)14(21)8-20/h1-3,10,13,20H,4-8H2,(H,22,23)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).