4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide

C28H40N2O6 — CID 87761831

IUPAC4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CCc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2C)o1
InChIInChI=1S/C19H21NO5.C9H19NO/c1-3-12-5-7-15(25-12)18-17(19(21)22)13(9-20(18)2)11-4-6-14-16(8-11)24-10-23-14;1-3-5-7-10(9-11)8-6-4-2/h4-8,13,17-18H,3,9-10H2,1-2H3,(H,21,22);9H,3-8H2,1-2H3
InChIKeyARTSCSQDHIFVMN-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.09
Rot. Bonds11

About 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide

4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide (PubChem CID 87761831) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide
PubChem CID87761831
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CCc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2C)o1
InChIInChI=1S/C19H21NO5.C9H19NO/c1-3-12-5-7-15(25-12)18-17(19(21)22)13(9-20(18)2)11-4-6-14-16(8-11)24-10-23-14;1-3-5-7-10(9-11)8-6-4-2/h4-8,13,17-18H,3,9-10H2,1-2H3,(H,21,22);9H,3-8H2,1-2H3
InChIKeyARTSCSQDHIFVMN-UHFFFAOYSA-N
XLogP5.09
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide (CID 87761831) is 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide is CCCCN(C=O)CCCC.CCc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2C)o1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The InChIKey is ARTSCSQDHIFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.C9H19NO/c1-3-12-5-7-15(25-12)18-17(19(21)22)13(9-20(18)2)11-4-6-14-16(8-11)24-10-23-14;1-3-5-7-10(9-11)8-6-4-2/h4-8,13,17-18H,3,9-10H2,1-2H3,(H,21,22);9H,3-8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide has a molecular weight of 500.64 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(5-ethylfuran-2-yl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide is sourced from PubChem (CID 87761831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).