[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate

C31H34N2O9 — CID 70104082

About [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 70104082) has the molecular formula C31H34N2O9 and a molecular weight of 578.62 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 70104082
• Molecular Formula: C31H34N2O9
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.23
• IUPAC Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
• SMILES: COc1ccc([C@@H]2[C@@H](OC(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H34N2O9/c1-32(15-19-5-11-24(38-3)26(13-19)39-4)28(34)17-33-16-23(21-8-12-25-27(14-21)41-18-40-25)30(42-31(35)36)29(33)20-6-9-22(37-2)10-7-20/h5-14,23,29-30H,15-18H2,1-4H3,(H,35,36)/t23-,29-,30+/m1/s1
• InChIKey: OPKKKSMVXOMRAU-NWSMARCJSA-N
• XLogP: 4.30
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate (CID 70104082) is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate is COc1ccc([C@@H]2[C@@H](OC(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is OPKKKSMVXOMRAU-NWSMARCJSA-N. The full InChI is InChI=1S/C31H34N2O9/c1-32(15-19-5-11-24(38-3)26(13-19)39-4)28(34)17-33-16-23(21-8-12-25-27(14-21)41-18-40-25)30(42-31(35)36)29(33)20-6-9-22(37-2)10-7-20/h5-14,23,29-30H,15-18H2,1-4H3,(H,35,36)/t23-,29-,30+/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 578.62 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70104082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).