tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate

C67H76F2N8O12 — CID 175797082

About tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 175797082) has the molecular formula C67H76F2N8O12 and a molecular weight of 1223.38 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 175797082
• Molecular Formula: C67H76F2N8O12
• Molecular Weight: 1223.38 g/mol
• Exact Mass: 1222.56
• IUPAC Name: tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2C1=O.CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(O[C@@H]4CCN(C(=O)OC(C)(C)C)C4)cc3)cc2C1=O
• InChI: InChI=1S/C34H39FN4O6.C33H37FN4O6/c1-5-43-32(41)30(29-28-7-6-14-38(28)20-36-29)39-19-26-25(31(39)40)17-22(18-27(26)35)21-8-10-23(11-9-21)44-24-12-15-37(16-13-24)33(42)45-34(2,3)4;1-5-42-31(40)29(28-27-7-6-13-37(27)19-35-28)38-18-25-24(30(38)39)15-21(16-26(25)34)20-8-10-22(11-9-20)43-23-12-14-36(17-23)32(41)44-33(2,3)4/h8-11,17-18,20,24,30H,5-7,12-16,19H2,1-4H3;8-11,15-16,19,23,29H,5-7,12-14,17-18H2,1-4H3/t;23-,29?/m.1/s1
• InChIKey: OHICUYVRJFOXEM-LQOGRVJCSA-N
• XLogP: 10.96
• TPSA: 206.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.38
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate (CID 175797082) is tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate is CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2C1=O.CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(O[C@@H]4CCN(C(=O)OC(C)(C)C)C4)cc3)cc2C1=O.

What is the InChIKey of tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is OHICUYVRJFOXEM-LQOGRVJCSA-N. The full InChI is InChI=1S/C34H39FN4O6.C33H37FN4O6/c1-5-43-32(41)30(29-28-7-6-14-38(28)20-36-29)39-19-26-25(31(39)40)17-22(18-27(26)35)21-8-10-23(11-9-21)44-24-12-15-37(16-13-24)33(42)45-34(2,3)4;1-5-42-31(40)29(28-27-7-6-13-37(27)19-35-28)38-18-25-24(30(38)39)15-21(16-26(25)34)20-8-10-22(11-9-20)43-23-12-14-36(17-23)32(41)44-33(2,3)4/h8-11,17-18,20,24,30H,5-7,12-16,19H2,1-4H3;8-11,15-16,19,23,29H,5-7,12-14,17-18H2,1-4H3/t;23-,29?/m.1/s1.

What are the key properties of tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate?

tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1223.38 g/mol, XLogP of 10.96, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175797082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).