tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane

C50H70F2N8O9 — CID 158358481

About tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane

tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane (PubChem CID 158358481) has the molecular formula C50H70F2N8O9 and a molecular weight of 965.15 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane
• PubChem CID: 158358481
• Molecular Formula: C50H70F2N8O9
• Molecular Weight: 965.15 g/mol
• Exact Mass: 964.52
• IUPAC Name: tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane
• SMILES: C.C.C1CCOC1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(N)cc(F)c2)C1.Cc1ccc(N=C=O)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c2)cn1
• InChI: InChI=1S/C22H27FN4O4.C15H21FN2O3.C7H6N2O.C4H8O.2CH4/c1-14-5-6-16(12-24-14)25-20(28)26-17-9-15(23)10-19(11-17)30-18-7-8-27(13-18)21(29)31-22(2,3)4;1-15(2,3)21-14(19)18-5-4-12(9-18)20-13-7-10(16)6-11(17)8-13;1-6-2-3-7(4-8-6)9-5-10;1-2-4-5-3-1;;/h5-6,9-12,18H,7-8,13H2,1-4H3,(H2,25,26,28);6-8,12H,4-5,9,17H2,1-3H3;2-4H,1H3;1-4H2;2*1H4/t18-;12-;;;;/m11..../s1
• InChIKey: GTEDHPFVXGBDCY-JHRSCGGTSA-N
• XLogP: 10.78
• TPSA: 209.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.15
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane?

The IUPAC name of tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane (CID 158358481) is tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane.

What is the SMILES notation for tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane?

The canonical SMILES for tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane is C.C.C1CCOC1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(N)cc(F)c2)C1.Cc1ccc(N=C=O)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c2)cn1.

What is the InChIKey of tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane?

The InChIKey is GTEDHPFVXGBDCY-JHRSCGGTSA-N. The full InChI is InChI=1S/C22H27FN4O4.C15H21FN2O3.C7H6N2O.C4H8O.2CH4/c1-14-5-6-16(12-24-14)25-20(28)26-17-9-15(23)10-19(11-17)30-18-7-8-27(13-18)21(29)31-22(2,3)4;1-15(2,3)21-14(19)18-5-4-12(9-18)20-13-7-10(16)6-11(17)8-13;1-6-2-3-7(4-8-6)9-5-10;1-2-4-5-3-1;;/h5-6,9-12,18H,7-8,13H2,1-4H3,(H2,25,26,28);6-8,12H,4-5,9,17H2,1-3H3;2-4H,1H3;1-4H2;2*1H4/t18-;12-;;;;/m11..../s1.

What are the key properties of tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane?

tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane has a molecular weight of 965.15 g/mol, XLogP of 10.78, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane is sourced from PubChem (CID 158358481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).