N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride

C79H102Cl2FN9O25 — CID 161306537

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride (PubChem CID 161306537) has the molecular formula C79H102Cl2FN9O25 and a molecular weight of 1667.63 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
• PubChem CID: 161306537
• Molecular Formula: C79H102Cl2FN9O25
• Molecular Weight: 1667.63 g/mol
• Exact Mass: 1665.63
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
• SMILES: CC#CC(=O)C(=O)OCC.CC(=O)[C@@H]1CCCN1.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1CCC2.COC(=O)C(=O)N1CCC[C@H]1C(=O)O.COC(=O)C(=O)N1CCC[C@H]1C(C)=O.COC(=O)c1c(C)c(C(=O)C(=O)NC(C)C)c2n1CCC2.Cc1c(C(=O)C(=O)NC(C)C)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cl
• InChI: InChI=1S/C20H21ClFN3O3.C15H20N2O4.C14H17NO5.C9H13NO4.C8H11NO5.C7H8O3.C6H11NO.ClH/c1-10(2)23-20(28)18(26)16-11(3)17(25-8-4-5-15(16)25)19(27)24-12-6-7-14(22)13(21)9-12;1-8(2)16-14(19)13(18)11-9(3)12(15(20)21-4)17-7-5-6-10(11)17;1-4-20-14(18)12(16)10-8(2)11(13(17)19-3)15-7-5-6-9(10)15;1-6(11)7-4-3-5-10(7)8(12)9(13)14-2;1-14-8(13)6(10)9-4-2-3-5(9)7(11)12;1-3-5-6(8)7(9)10-4-2;1-5(8)6-3-2-4-7-6;/h6-7,9-10H,4-5,8H2,1-3H3,(H,23,28)(H,24,27);8H,5-7H2,1-4H3,(H,16,19);4-7H2,1-3H3;7H,3-5H2,1-2H3;5H,2-4H2,1H3,(H,11,12);4H2,1-2H3;6-7H,2-4H2,1H3;1H/t;;;7-;5-;;6-;/m...00.0./s1
• InChIKey: MXLRZHLEARAVTH-YKQAHTDXSA-N
• XLogP: 5.87
• TPSA: 452.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride (CID 161306537) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride is CC#CC(=O)C(=O)OCC.CC(=O)[C@@H]1CCCN1.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1CCC2.COC(=O)C(=O)N1CCC[C@H]1C(=O)O.COC(=O)C(=O)N1CCC[C@H]1C(C)=O.COC(=O)c1c(C)c(C(=O)C(=O)NC(C)C)c2n1CCC2.Cc1c(C(=O)C(=O)NC(C)C)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cl.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?

The InChIKey is MXLRZHLEARAVTH-YKQAHTDXSA-N. The full InChI is InChI=1S/C20H21ClFN3O3.C15H20N2O4.C14H17NO5.C9H13NO4.C8H11NO5.C7H8O3.C6H11NO.ClH/c1-10(2)23-20(28)18(26)16-11(3)17(25-8-4-5-15(16)25)19(27)24-12-6-7-14(22)13(21)9-12;1-8(2)16-14(19)13(18)11-9(3)12(15(20)21-4)17-7-5-6-10(11)17;1-4-20-14(18)12(16)10-8(2)11(13(17)19-3)15-7-5-6-9(10)15;1-6(11)7-4-3-5-10(7)8(12)9(13)14-2;1-14-8(13)6(10)9-4-2-3-5(9)7(11)12;1-3-5-6(8)7(9)10-4-2;1-5(8)6-3-2-4-7-6;/h6-7,9-10H,4-5,8H2,1-3H3,(H,23,28)(H,24,27);8H,5-7H2,1-4H3,(H,16,19);4-7H2,1-3H3;7H,3-5H2,1-2H3;5H,2-4H2,1H3,(H,11,12);4H2,1-2H3;6-7H,2-4H2,1H3;1H/t;;;7-;5-;;6-;/m...00.0./s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride has a molecular weight of 1667.63 g/mol, XLogP of 5.87, 18 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-oxopent-3-ynoate;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoacetate;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;methyl 2-methyl-1-[2-oxo-2-(propan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate;1-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 161306537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).