(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H25N3O6 — CID 29139321

About (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 29139321) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 29139321
• Molecular Formula: C23H25N3O6
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.17
• IUPAC Name: (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)[C@H]2COc3ccccc3O2)CC1=O
• InChI: InChI=1S/C23H25N3O6/c1-30-17-7-3-2-6-16(17)26-13-15(12-21(26)27)22(28)24-10-11-25-23(29)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,15,20H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-,20+/m0/s1
• InChIKey: KPPBOEUHMYQDKK-MGPUTAFESA-N
• XLogP: 1.12
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 29139321) is (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)[C@H]2COc3ccccc3O2)CC1=O.

What is the InChIKey of (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is KPPBOEUHMYQDKK-MGPUTAFESA-N. The full InChI is InChI=1S/C23H25N3O6/c1-30-17-7-3-2-6-16(17)26-13-15(12-21(26)27)22(28)24-10-11-25-23(29)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,15,20H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-,20+/m0/s1.

What are the key properties of (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 29139321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).