[(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate

C32H35FN2O8 — CID 70101723

About [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate

[(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 70101723) has the molecular formula C32H35FN2O8 and a molecular weight of 594.64 g/mol. Its IUPAC name is [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 70101723
• Molecular Formula: C32H35FN2O8
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.24
• IUPAC Name: [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate
• SMILES: CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1ccc(OC)c(F)c1
• InChI: InChI=1S/C32H35FN2O8/c1-5-18-8-7-9-19(6-2)28(18)34-27(36)16-35-15-22(21-13-25(40-4)31-26(14-21)41-17-42-31)30(43-32(37)38)29(35)20-10-11-24(39-3)23(33)12-20/h7-14,22,29-30H,5-6,15-17H2,1-4H3,(H,34,36)(H,37,38)/t22-,29-,30+/m1/s1
• InChIKey: HGHVGEXNEVNCSG-UVQZXEQTSA-N
• XLogP: 5.54
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate (CID 70101723) is [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate is CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1ccc(OC)c(F)c1.

What is the InChIKey of [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is HGHVGEXNEVNCSG-UVQZXEQTSA-N. The full InChI is InChI=1S/C32H35FN2O8/c1-5-18-8-7-9-19(6-2)28(18)34-27(36)16-35-15-22(21-13-25(40-4)31-26(14-21)41-17-42-31)30(43-32(37)38)29(35)20-10-11-24(39-3)23(33)12-20/h7-14,22,29-30H,5-6,15-17H2,1-4H3,(H,34,36)(H,37,38)/t22-,29-,30+/m1/s1.

What are the key properties of [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate?

[(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 594.64 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70101723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).