2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C110H101Cl6F10N13O23 — CID 164987751

About 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate

2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 164987751) has the molecular formula C110H101Cl6F10N13O23 and a molecular weight of 2375.78 g/mol. Its IUPAC name is 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 164987751
• Molecular Formula: C110H101Cl6F10N13O23
• Molecular Weight: 2375.78 g/mol
• Exact Mass: 2371.51
• IUPAC Name: 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.COC(=O)C12CCC(N)(CC1)CC2.COC(=O)C12CCC(NC(=O)C(=O)c3c(Cl)c(C(=O)Nc4ccc(F)c(F)c4)c4n3CCC4)(CC1)CC2.O=C(Cl)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.O=C(NC12CCC(C(=O)O)(CC1)CC2)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.O=C(O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2
• InChI: InChI=1S/C26H26ClF2N3O5.C25H24ClF2N3O5.C17H13ClF2N2O4.C16H10Cl2F2N2O3.C16H11ClF2N2O4.C10H17NO2/c1-37-24(36)25-6-9-26(10-7-25,11-8-25)31-23(35)21(33)20-19(27)18(17-3-2-12-32(17)20)22(34)30-14-4-5-15(28)16(29)13-14;26-18-17(21(33)29-13-3-4-14(27)15(28)12-13)16-2-1-11-31(16)19(18)20(32)22(34)30-25-8-5-24(6-9-25,7-10-25)23(35)36;1-26-17(25)15(23)14-13(18)12(11-3-2-6-22(11)14)16(24)21-8-4-5-9(19)10(20)7-8;17-12-11(16(25)21-7-3-4-8(19)9(20)6-7)10-2-1-5-22(10)13(12)14(23)15(18)24;17-12-11(15(23)20-7-3-4-8(18)9(19)6-7)10-2-1-5-21(10)13(12)14(22)16(24)25;1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h4-5,13H,2-3,6-12H2,1H3,(H,30,34)(H,31,35);3-4,12H,1-2,5-11H2,(H,29,33)(H,30,34)(H,35,36);4-5,7H,2-3,6H2,1H3,(H,21,24);3-4,6H,1-2,5H2,(H,21,25);3-4,6H,1-2,5H2,(H,20,23)(H,24,25);2-7,11H2,1H3
• InChIKey: GKBSCOULMGTFPA-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 510.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2375.78
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 164987751) is 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.COC(=O)C12CCC(N)(CC1)CC2.COC(=O)C12CCC(NC(=O)C(=O)c3c(Cl)c(C(=O)Nc4ccc(F)c(F)c4)c4n3CCC4)(CC1)CC2.O=C(Cl)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.O=C(NC12CCC(C(=O)O)(CC1)CC2)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.O=C(O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.

What is the InChIKey of 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is GKBSCOULMGTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O5.C25H24ClF2N3O5.C17H13ClF2N2O4.C16H10Cl2F2N2O3.C16H11ClF2N2O4.C10H17NO2/c1-37-24(36)25-6-9-26(10-7-25,11-8-25)31-23(35)21(33)20-19(27)18(17-3-2-12-32(17)20)22(34)30-14-4-5-15(28)16(29)13-14;26-18-17(21(33)29-13-3-4-14(27)15(28)12-13)16-2-1-11-31(16)19(18)20(32)22(34)30-25-8-5-24(6-9-25,7-10-25)23(35)36;1-26-17(25)15(23)14-13(18)12(11-3-2-6-22(11)14)16(24)21-8-4-5-9(19)10(20)7-8;17-12-11(16(25)21-7-3-4-8(19)9(20)6-7)10-2-1-5-22(10)13(12)14(23)15(18)24;17-12-11(15(23)20-7-3-4-8(18)9(19)6-7)10-2-1-5-21(10)13(12)14(22)16(24)25;1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h4-5,13H,2-3,6-12H2,1H3,(H,30,34)(H,31,35);3-4,12H,1-2,5-11H2,(H,29,33)(H,30,34)(H,35,36);4-5,7H,2-3,6H2,1H3,(H,21,24);3-4,6H,1-2,5H2,(H,21,25);3-4,6H,1-2,5H2,(H,20,23)(H,24,25);2-7,11H2,1H3.

What are the key properties of 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 2375.78 g/mol, XLogP of 18.91, 25 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 164987751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).