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

C21H19NO7 — CID 3981469

IUPAC(4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H19NO7/c1-26-20(24)13-2-5-16(6-3-13)29-21(25)14-10-19(23)22(12-14)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,14H,8-10,12H2,1H3
InChIKeyCYGTXCMJCRHAHN-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.20
Rot. Bonds4

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

(4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3981469) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3981469
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H19NO7/c1-26-20(24)13-2-5-16(6-3-13)29-21(25)14-10-19(23)22(12-14)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,14H,8-10,12H2,1H3
InChIKeyCYGTXCMJCRHAHN-UHFFFAOYSA-N
XLogP2.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.20
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 (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 3981469) is (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CYGTXCMJCRHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-26-20(24)13-2-5-16(6-3-13)29-21(25)14-10-19(23)22(12-14)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,14H,8-10,12H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3981469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).