[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C24H24N2O6 — CID 27720900

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 27720900) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 27720900
• Molecular Formula: C24H24N2O6
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.16
• IUPAC Name: [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• SMILES: O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C24H24N2O6/c27-21-12-16(14-26(21)18-8-9-19-20(13-18)31-11-10-30-19)24(29)32-22(15-4-2-1-3-5-15)23(28)25-17-6-7-17/h1-5,8-9,13,16-17,22H,6-7,10-12,14H2,(H,25,28)/t16-,22-/m0/s1
• InChIKey: INCQRERAJIXSSL-AOMKIAJQSA-N
• XLogP: 2.37
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 27720900) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is INCQRERAJIXSSL-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H24N2O6/c27-21-12-16(14-26(21)18-8-9-19-20(13-18)31-11-10-30-19)24(29)32-22(15-4-2-1-3-5-15)23(28)25-17-6-7-17/h1-5,8-9,13,16-17,22H,6-7,10-12,14H2,(H,25,28)/t16-,22-/m0/s1.

What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 27720900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).