(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane

C51H54Cl2F2N4O13 — CID 161186840

About (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane (PubChem CID 161186840) has the molecular formula C51H54Cl2F2N4O13 and a molecular weight of 1039.91 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane
• PubChem CID: 161186840
• Molecular Formula: C51H54Cl2F2N4O13
• Molecular Weight: 1039.91 g/mol
• Exact Mass: 1038.30
• IUPAC Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane
• SMILES: C.N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C(=O)c1cc2ccc(Cl)cc2o1.O=C(O)C(=O)c1cc2ccc(Cl)cc2o1
• InChI: InChI=1S/C25H24ClFN2O6.C15H21FN2O3.C10H5ClO4.CH4/c26-16-4-3-14-10-20(35-19(14)12-16)23(31)25(32)28-18(13-29-5-1-2-6-29)22(30)15-9-17(27)24-21(11-15)33-7-8-34-24;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;11-6-2-1-5-3-8(9(12)10(13)14)15-7(5)4-6;/h3-4,9-12,18,22,30H,1-2,5-8,13H2,(H,28,32);7-8,12,14,19H,1-6,9,17H2;1-4H,(H,13,14);1H4/t18-,22-;12-,14-;;/m11../s1
• InChIKey: UTEQXOXJLMTYFL-PKYPLQAYSA-N
• XLogP: 7.54
• TPSA: 236.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.91
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane?

The IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane (CID 161186840) is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane.

What is the SMILES notation for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane?

The canonical SMILES for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane is C.N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C(=O)c1cc2ccc(Cl)cc2o1.O=C(O)C(=O)c1cc2ccc(Cl)cc2o1.

What is the InChIKey of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane?

The InChIKey is UTEQXOXJLMTYFL-PKYPLQAYSA-N. The full InChI is InChI=1S/C25H24ClFN2O6.C15H21FN2O3.C10H5ClO4.CH4/c26-16-4-3-14-10-20(35-19(14)12-16)23(31)25(32)28-18(13-29-5-1-2-6-29)22(30)15-9-17(27)24-21(11-15)33-7-8-34-24;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;11-6-2-1-5-3-8(9(12)10(13)14)15-7(5)4-6;/h3-4,9-12,18,22,30H,1-2,5-8,13H2,(H,28,32);7-8,12,14,19H,1-6,9,17H2;1-4H,(H,13,14);1H4/t18-,22-;12-,14-;;/m11../s1.

What are the key properties of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane?

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane has a molecular weight of 1039.91 g/mol, XLogP of 7.54, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane is sourced from PubChem (CID 161186840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).