tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid

C109H130F11N11O28S — CID 158123479

About tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid

tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid (PubChem CID 158123479) has the molecular formula C109H130F11N11O28S and a molecular weight of 2283.33 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid
• PubChem CID: 158123479
• Molecular Formula: C109H130F11N11O28S
• Molecular Weight: 2283.33 g/mol
• Exact Mass: 2281.86
• IUPAC Name: tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid
• SMILES: CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)c3n2CCC3)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)c3n2CCC3)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)OC(C)(C)C)c3n2CCC3)CC(F)(F)C1.CCC(=O)C1([NH3+])CC(F)(F)C1.COC(=O)C(=O)c1c(C)c(C(=O)OC(C)(C)C)c2n1CCC2.Cc1c(C(=O)OC(C)(C)C)c2n(c1C(=O)C(=O)O)CCC2.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C24H23F5N4O4.C22H28F2N2O5.C18H20F2N2O5.C16H21NO5.C15H19NO5.C7H11F2NO.C7H8O3S/c1-3-14(34)23(9-24(28,29)10-23)32-22(37)19(35)18-11(2)15(13-5-4-8-33(13)18)21(36)31-12-6-7-30-17(16(12)25)20(26)27;1-6-14(27)21(10-22(23,24)11-21)25-18(29)17(28)16-12(2)15(13-8-7-9-26(13)16)19(30)31-20(3,4)5;1-3-11(23)17(7-18(19,20)8-17)21-15(25)14(24)13-9(2)12(16(26)27)10-5-4-6-22(10)13;1-9-11(14(19)22-16(2,3)4)10-7-6-8-17(10)12(9)13(18)15(20)21-5;1-8-10(14(20)21-15(2,3)4)9-6-5-7-16(9)11(8)12(17)13(18)19;1-2-5(11)6(10)3-7(8,9)4-6;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,20H,3-5,8-10H2,1-2H3,(H,32,37)(H,30,31,36);6-11H2,1-5H3,(H,25,29);3-8H2,1-2H3,(H,21,25)(H,26,27);6-8H2,1-5H3;5-7H2,1-4H3,(H,18,19);2-4,10H2,1H3;2-5H,1H3,(H,8,9,10)
• InChIKey: LWAMHHNLEQEPPY-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 572.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.33
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

The IUPAC name of tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid (CID 158123479) is tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid.

What is the SMILES notation for tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

The canonical SMILES for tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid is CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)c3n2CCC3)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)c3n2CCC3)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)OC(C)(C)C)c3n2CCC3)CC(F)(F)C1.CCC(=O)C1([NH3+])CC(F)(F)C1.COC(=O)C(=O)c1c(C)c(C(=O)OC(C)(C)C)c2n1CCC2.Cc1c(C(=O)OC(C)(C)C)c2n(c1C(=O)C(=O)O)CCC2.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

The InChIKey is LWAMHHNLEQEPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O4.C22H28F2N2O5.C18H20F2N2O5.C16H21NO5.C15H19NO5.C7H11F2NO.C7H8O3S/c1-3-14(34)23(9-24(28,29)10-23)32-22(37)19(35)18-11(2)15(13-5-4-8-33(13)18)21(36)31-12-6-7-30-17(16(12)25)20(26)27;1-6-14(27)21(10-22(23,24)11-21)25-18(29)17(28)16-12(2)15(13-8-7-9-26(13)16)19(30)31-20(3,4)5;1-3-11(23)17(7-18(19,20)8-17)21-15(25)14(24)13-9(2)12(16(26)27)10-5-4-6-22(10)13;1-9-11(14(19)22-16(2,3)4)10-7-6-8-17(10)12(9)13(18)15(20)21-5;1-8-10(14(20)21-15(2,3)4)9-6-5-7-16(9)11(8)12(17)13(18)19;1-2-5(11)6(10)3-7(8,9)4-6;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,20H,3-5,8-10H2,1-2H3,(H,32,37)(H,30,31,36);6-11H2,1-5H3,(H,25,29);3-8H2,1-2H3,(H,21,25)(H,26,27);6-8H2,1-5H3;5-7H2,1-4H3,(H,18,19);2-4,10H2,1H3;2-5H,1H3,(H,8,9,10).

What are the key properties of tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid has a molecular weight of 2283.33 g/mol, XLogP of 14.24, 29 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate;N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;(3,3-difluoro-1-propanoylcyclobutyl)azanium;4-methylbenzenesulfonate;2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 158123479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).