tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C61H89F5N8O14 — CID 158846807

About tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158846807) has the molecular formula C61H89F5N8O14 and a molecular weight of 1253.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158846807
• Molecular Formula: C61H89F5N8O14
• Molecular Weight: 1253.41 g/mol
• Exact Mass: 1252.64
• IUPAC Name: tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C2CC2)C1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@@H](NC(=O)C2CC2)C1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.O=C(N[C@@H]1CCNC1)C1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H32FN3O4.C15H20FNO4.C13H22N2O3.C8H14N2O.C2HF3O2/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;1-13(2,3)18-12(17)15-7-6-10(8-15)14-11(16)9-4-5-9;11-8(6-1-2-6)10-7-3-4-9-5-7;3-2(4,5)1(6)7/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30);4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);9-10H,4-8H2,1-3H3,(H,14,16);6-7,9H,1-5H2,(H,10,11);(H,6,7)/t17-,18-;11-;10-;7-;/m1111./s1
• InChIKey: RSDGIEFEHQGTTB-MUODCRJQSA-N
• XLogP: 7.54
• TPSA: 300.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.41
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 158846807) is tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C2CC2)C1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@@H](NC(=O)C2CC2)C1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.O=C(N[C@@H]1CCNC1)C1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RSDGIEFEHQGTTB-MUODCRJQSA-N. The full InChI is InChI=1S/C23H32FN3O4.C15H20FNO4.C13H22N2O3.C8H14N2O.C2HF3O2/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;1-13(2,3)18-12(17)15-7-6-10(8-15)14-11(16)9-4-5-9;11-8(6-1-2-6)10-7-3-4-9-5-7;3-2(4,5)1(6)7/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30);4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);9-10H,4-8H2,1-3H3,(H,14,16);6-7,9H,1-5H2,(H,10,11);(H,6,7)/t17-,18-;11-;10-;7-;/m1111./s1.

What are the key properties of tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?

tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1253.41 g/mol, XLogP of 7.54, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158846807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).