(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid

C13H11F2NO4 — CID 118132812

IUPAC(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc2c(c1F)CCO2
InChIInChI=1S/C13H11F2NO4/c14-7-3-8-5(1-2-20-8)11(15)9(7)6-4-16-12(17)10(6)13(18)19/h3,6,10H,1-2,4H2,(H,16,17)(H,18,19)/t6-,10-/m0/s1
InChIKeyFSGQALYRWITOID-WKEGUHRASA-N
MW283.23 g/mol
LogP0.81
Rot. Bonds2

About (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid

(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118132812) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118132812
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc2c(c1F)CCO2
InChIInChI=1S/C13H11F2NO4/c14-7-3-8-5(1-2-20-8)11(15)9(7)6-4-16-12(17)10(6)13(18)19/h3,6,10H,1-2,4H2,(H,16,17)(H,18,19)/t6-,10-/m0/s1
InChIKeyFSGQALYRWITOID-WKEGUHRASA-N
XLogP0.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 118132812) is (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc2c(c1F)CCO2.
What is the InChIKey of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FSGQALYRWITOID-WKEGUHRASA-N. The full InChI is InChI=1S/C13H11F2NO4/c14-7-3-8-5(1-2-20-8)11(15)9(7)6-4-16-12(17)10(6)13(18)19/h3,6,10H,1-2,4H2,(H,16,17)(H,18,19)/t6-,10-/m0/s1.
What are the key properties of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 283.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118132812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).