1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate

C77H83F8N9O12S — CID 157356427

About 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate

1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (PubChem CID 157356427) has the molecular formula C77H83F8N9O12S and a molecular weight of 1510.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
• PubChem CID: 157356427
• Molecular Formula: C77H83F8N9O12S
• Molecular Weight: 1510.61 g/mol
• Exact Mass: 1509.58
• IUPAC Name: 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
• SMILES: C.C.C.C.COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.COC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2)=S1CCCC1
• InChI: InChI=1S/C22H21F2N3O2S.C18H16F2N2O4.C17H16F2N2O3.C16H14F2N2O3.4CH4/c1-13-18(21(29)26-14-7-8-15(23)16(24)12-14)17-6-5-9-27(17)19(13)20(28)22(25-2)30-10-3-4-11-30;1-9-14(17(24)21-10-5-6-11(19)12(20)8-10)13-4-3-7-22(13)15(9)16(23)18(25)26-2;1-9-14(13-4-3-7-21(13)15(9)17(23)24-2)16(22)20-10-5-6-11(18)12(19)8-10;1-8-13(12-3-2-6-20(12)14(8)16(22)23)15(21)19-9-4-5-10(17)11(18)7-9;;;;/h7-8,12H,3-6,9-11H2,1H3,(H,26,29);5-6,8H,3-4,7H2,1-2H3,(H,21,24);5-6,8H,3-4,7H2,1-2H3,(H,20,22);4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23);4*1H4
• InChIKey: BIDDLMDQJNYOCK-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 264.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.61
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?

The IUPAC name of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (CID 157356427) is 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.

What is the SMILES notation for 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?

The canonical SMILES for 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is C.C.C.C.COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.COC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2)=S1CCCC1.

What is the InChIKey of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?

The InChIKey is BIDDLMDQJNYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S.C18H16F2N2O4.C17H16F2N2O3.C16H14F2N2O3.4CH4/c1-13-18(21(29)26-14-7-8-15(23)16(24)12-14)17-6-5-9-27(17)19(13)20(28)22(25-2)30-10-3-4-11-30;1-9-14(17(24)21-10-5-6-11(19)12(20)8-10)13-4-3-7-22(13)15(9)16(23)18(25)26-2;1-9-14(13-4-3-7-21(13)15(9)17(23)24-2)16(22)20-10-5-6-11(18)12(19)8-10;1-8-13(12-3-2-6-20(12)14(8)16(22)23)15(21)19-9-4-5-10(17)11(18)7-9;;;;/h7-8,12H,3-6,9-11H2,1H3,(H,26,29);5-6,8H,3-4,7H2,1-2H3,(H,21,24);5-6,8H,3-4,7H2,1-2H3,(H,20,22);4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23);4*1H4.

What are the key properties of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?

1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate has a molecular weight of 1510.61 g/mol, XLogP of 15.77, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane;methyl 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is sourced from PubChem (CID 157356427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).