(1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol

C81H104F5N5O17S — CID 159046753

About (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol

(1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 159046753) has the molecular formula C81H104F5N5O17S and a molecular weight of 1546.80 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
• PubChem CID: 159046753
• Molecular Formula: C81H104F5N5O17S
• Molecular Weight: 1546.80 g/mol
• Exact Mass: 1545.71
• IUPAC Name: (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
• SMILES: CC1(C)COc2c(F)cc([C@@H](O)[C@@H](CN3CCCC3)NC(=O)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2O1.CC1(C)COc2c(F)cc([C@@H](O)[C@H](N)CN3CCCC3)cc2O1.C[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OC(C)(C)CO2.C[C@H](COS(C)(=O)=O)[C@H](O)c1cc(F)c2c(c1)OC(C)(C)CO2
• InChI: InChI=1S/C31H32F2N2O5.C18H26FNO3.C17H25FN2O3.C15H21FO6S/c1-31(2)18-39-29-24(33)15-22(16-26(29)40-31)27(36)25(17-35-13-3-4-14-35)34-30(38)28(37)21-7-5-19(6-8-21)20-9-11-23(32)12-10-20;1-12(10-20-6-4-5-7-20)16(21)13-8-14(19)17-15(9-13)23-18(2,3)11-22-17;1-17(2)10-22-16-12(18)7-11(8-14(16)23-17)15(21)13(19)9-20-5-3-4-6-20;1-9(7-21-23(4,18)19)13(17)10-5-11(16)14-12(6-10)22-15(2,3)8-20-14/h5-12,15-16,25,27,36H,3-4,13-14,17-18H2,1-2H3,(H,34,38);8-9,12,16,21H,4-7,10-11H2,1-3H3;7-8,13,15,21H,3-6,9-10,19H2,1-2H3;5-6,9,13,17H,7-8H2,1-4H3/t25-,27-;12-,16+;13-,15-;9-,13+/m1111/s1
• InChIKey: JWTGQXXGGFTQEE-GYZRVCEHSA-N
• XLogP: 11.67
• TPSA: 280.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1546.80
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?

The IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol (CID 159046753) is (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol.

What is the SMILES notation for (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?

The canonical SMILES for (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol is CC1(C)COc2c(F)cc([C@@H](O)[C@@H](CN3CCCC3)NC(=O)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2O1.CC1(C)COc2c(F)cc([C@@H](O)[C@H](N)CN3CCCC3)cc2O1.C[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OC(C)(C)CO2.C[C@H](COS(C)(=O)=O)[C@H](O)c1cc(F)c2c(c1)OC(C)(C)CO2.

What is the InChIKey of (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?

The InChIKey is JWTGQXXGGFTQEE-GYZRVCEHSA-N. The full InChI is InChI=1S/C31H32F2N2O5.C18H26FNO3.C17H25FN2O3.C15H21FO6S/c1-31(2)18-39-29-24(33)15-22(16-26(29)40-31)27(36)25(17-35-13-3-4-14-35)34-30(38)28(37)21-7-5-19(6-8-21)20-9-11-23(32)12-10-20;1-12(10-20-6-4-5-7-20)16(21)13-8-14(19)17-15(9-13)23-18(2,3)11-22-17;1-17(2)10-22-16-12(18)7-11(8-14(16)23-17)15(21)13(19)9-20-5-3-4-6-20;1-9(7-21-23(4,18)19)13(17)10-5-11(16)14-12(6-10)22-15(2,3)8-20-14/h5-12,15-16,25,27,36H,3-4,13-14,17-18H2,1-2H3,(H,34,38);8-9,12,16,21H,4-7,10-11H2,1-3H3;7-8,13,15,21H,3-6,9-10,19H2,1-2H3;5-6,9,13,17H,7-8H2,1-4H3/t25-,27-;12-,16+;13-,15-;9-,13+/m1111/s1.

What are the key properties of (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?

(1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 1546.80 g/mol, XLogP of 11.67, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 159046753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).