(2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C21H21NO7 — CID 3901557

IUPAC(2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(OC)c1OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H21NO7/c1-25-16-4-3-5-17(26-2)20(16)29-21(24)13-10-19(23)22(12-13)14-6-7-15-18(11-14)28-9-8-27-15/h3-7,11,13H,8-10,12H2,1-2H3
InChIKeyYREASJYOFNHPTF-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.43
Rot. Bonds5

About (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

(2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3901557) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3901557
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(OC)c1OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H21NO7/c1-25-16-4-3-5-17(26-2)20(16)29-21(24)13-10-19(23)22(12-13)14-6-7-15-18(11-14)28-9-8-27-15/h3-7,11,13H,8-10,12H2,1-2H3
InChIKeyYREASJYOFNHPTF-UHFFFAOYSA-N
XLogP2.43
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 3901557) is (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(OC)c1OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YREASJYOFNHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-25-16-4-3-5-17(26-2)20(16)29-21(24)13-10-19(23)22(12-13)14-6-7-15-18(11-14)28-9-8-27-15/h3-7,11,13H,8-10,12H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3901557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).