[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate

C28H38N2O8S — CID 70104886

About [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 70104886) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 70104886
• Molecular Formula: C28H38N2O8S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.23
• IUPAC Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
• SMILES: CCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1ccc(OC)cc1)S(=O)(=O)CCC
• InChI: InChI=1S/C28H38N2O8S/c1-4-6-13-30(39(33,34)16-5-2)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)27(38-28(31)32)26(29)20-7-10-22(35-3)11-8-20/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/t23-,26-,27+/m1/s1
• InChIKey: MILYNPOLBNHBMA-MVNQZMKCSA-N
• XLogP: 4.47
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate (CID 70104886) is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-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-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate is CCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1ccc(OC)cc1)S(=O)(=O)CCC.

What is the InChIKey of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is MILYNPOLBNHBMA-MVNQZMKCSA-N. The full InChI is InChI=1S/C28H38N2O8S/c1-4-6-13-30(39(33,34)16-5-2)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)27(38-28(31)32)26(29)20-7-10-22(35-3)11-8-20/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/t23-,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 562.69 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).