[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C20H21ClN2O6 — CID 7576643

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7576643) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 7576643
• Molecular Formula: C20H21ClN2O6
• Molecular Weight: 420.85 g/mol
• Exact Mass: 420.11
• IUPAC Name: [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1
• InChI: InChI=1S/C20H21ClN2O6/c1-12(19(25)22-16-9-14(21)5-6-17(16)27-2)29-20(26)13-8-18(24)23(10-13)11-15-4-3-7-28-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,25)/t12-,13+/m1/s1
• InChIKey: QGDSEFFVIJCQLM-OLZOCXBDSA-N
• XLogP: 2.86
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.85
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7576643) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1.

What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is QGDSEFFVIJCQLM-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-12(19(25)22-16-9-14(21)5-6-17(16)27-2)29-20(26)13-8-18(24)23(10-13)11-15-4-3-7-28-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,25)/t12-,13+/m1/s1.

What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 420.85 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7576643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).