tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

C71H86Cl2F3N9O11 — CID 159440143

About tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 159440143) has the molecular formula C71H86Cl2F3N9O11 and a molecular weight of 1369.42 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• PubChem CID: 159440143
• Molecular Formula: C71H86Cl2F3N9O11
• Molecular Weight: 1369.42 g/mol
• Exact Mass: 1367.58
• IUPAC Name: tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2CC(Oc3ccc(F)nc3)C2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.ClCCl.NC1CC(Oc2ccc(F)nc2)C1.O=C(NC1CC(Oc2ccc(F)nc2)C1)[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C25H30FN3O4.C20H22FN3O2.C16H21NO4.C9H11FN2O.CH2Cl2/c1-25(2,3)33-24(31)29-14-20(16-7-5-4-6-8-16)21(15-29)23(30)28-17-11-19(12-17)32-18-9-10-22(26)27-13-18;21-19-7-6-15(10-23-19)26-16-8-14(9-16)24-20(25)18-12-22-11-17(18)13-4-2-1-3-5-13;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-2-1-7(5-12-9)13-8-3-6(11)4-8;2-1-3/h4-10,13,17,19-21H,11-12,14-15H2,1-3H3,(H,28,30);1-7,10,14,16-18,22H,8-9,11-12H2,(H,24,25);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-2,5-6,8H,3-4,11H2;1H2/t17?,19?,20-,21+;14?,16?,17-,18+;12-,13+;;/m000../s1
• InChIKey: LSBHWJWURJSDFW-RNKUGRPNSA-N
• XLogP: 11.38
• TPSA: 258.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.42
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

The IUPAC name of tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 159440143) is tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

The canonical SMILES for tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2CC(Oc3ccc(F)nc3)C2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.ClCCl.NC1CC(Oc2ccc(F)nc2)C1.O=C(NC1CC(Oc2ccc(F)nc2)C1)[C@@H]1CNC[C@H]1c1ccccc1.

What is the InChIKey of tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

The InChIKey is LSBHWJWURJSDFW-RNKUGRPNSA-N. The full InChI is InChI=1S/C25H30FN3O4.C20H22FN3O2.C16H21NO4.C9H11FN2O.CH2Cl2/c1-25(2,3)33-24(31)29-14-20(16-7-5-4-6-8-16)21(15-29)23(30)28-17-11-19(12-17)32-18-9-10-22(26)27-13-18;21-19-7-6-15(10-23-19)26-16-8-14(9-16)24-20(25)18-12-22-11-17(18)13-4-2-1-3-5-13;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-2-1-7(5-12-9)13-8-3-6(11)4-8;2-1-3/h4-10,13,17,19-21H,11-12,14-15H2,1-3H3,(H,28,30);1-7,10,14,16-18,22H,8-9,11-12H2,(H,24,25);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-2,5-6,8H,3-4,11H2;1H2/t17?,19?,20-,21+;14?,16?,17-,18+;12-,13+;;/m000../s1.

What are the key properties of tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 1369.42 g/mol, XLogP of 11.38, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159440143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).