methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H24N2O7 — CID 7577794

About methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7577794) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 7577794
• Molecular Formula: C21H24N2O7
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.16
• IUPAC Name: methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1C
• InChI: InChI=1S/C21H24N2O7/c1-11-17(21(27)28-4)12(2)22-18(11)19(25)13(3)30-20(26)14-8-16(24)23(9-14)10-15-6-5-7-29-15/h5-7,13-14,22H,8-10H2,1-4H3/t13-,14-/m0/s1
• InChIKey: QBACEEPWYOFERW-KBPBESRZSA-N
• XLogP: 2.17
• TPSA: 118.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7577794) is methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1C.

What is the InChIKey of methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is QBACEEPWYOFERW-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-11-17(21(27)28-4)12(2)22-18(11)19(25)13(3)30-20(26)14-8-16(24)23(9-14)10-15-6-5-7-29-15/h5-7,13-14,22H,8-10H2,1-4H3/t13-,14-/m0/s1.

What are the key properties of methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7577794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).