4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid

C27H32N2O7 — CID 18417465

About 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 18417465) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 18417465
• Molecular Formula: C27H32N2O7
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.22
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: C=CCOc1cc(OC)ccc1C1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CC(=O)NCCC
• InChI: InChI=1S/C27H32N2O7/c1-4-10-28-24(30)15-29-14-20(17-6-9-21-23(12-17)36-16-35-21)25(27(31)32)26(29)19-8-7-18(33-3)13-22(19)34-11-5-2/h5-9,12-13,20,25-26H,2,4,10-11,14-16H2,1,3H3,(H,28,30)(H,31,32)
• InChIKey: OVIOPNLJLUWSIP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 18417465) is 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid is C=CCOc1cc(OC)ccc1C1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CC(=O)NCCC.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is OVIOPNLJLUWSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-4-10-28-24(30)15-29-14-20(17-6-9-21-23(12-17)36-16-35-21)25(27(31)32)26(29)19-8-7-18(33-3)13-22(19)34-11-5-2/h5-9,12-13,20,25-26H,2,4,10-11,14-16H2,1,3H3,(H,28,30)(H,31,32).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxy-2-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18417465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).