ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate

C26H30N2O6 — CID 10766633

About ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate

ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate (PubChem CID 10766633) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate
• PubChem CID: 10766633
• Molecular Formula: C26H30N2O6
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.21
• IUPAC Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate
• SMILES: C=CCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H30N2O6/c1-4-12-27-23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)32-5-2)25(28)17-6-9-19(31-3)10-7-17/h4,6-11,13,20,24-25H,1,5,12,14-16H2,2-3H3,(H,27,29)/t20-,24-,25+/m1/s1
• InChIKey: OWWKIUGIJSTXNW-ZPZUNKDASA-N
• XLogP: 3.05
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
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 ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate (CID 10766633) is ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate is C=CCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate?

The InChIKey is OWWKIUGIJSTXNW-ZPZUNKDASA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-12-27-23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)32-5-2)25(28)17-6-9-19(31-3)10-7-17/h4,6-11,13,20,24-25H,1,5,12,14-16H2,2-3H3,(H,27,29)/t20-,24-,25+/m1/s1.

What are the key properties of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate?

ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 10766633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).