1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide

C50H58Cl2N8O14 — CID 158102229

About 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide

1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 158102229) has the molecular formula C50H58Cl2N8O14 and a molecular weight of 1065.96 g/mol. Its IUPAC name is 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 158102229
• Molecular Formula: C50H58Cl2N8O14
• Molecular Weight: 1065.96 g/mol
• Exact Mass: 1064.34
• IUPAC Name: 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](OCC(O)CO)CN1.O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](OCC(O)CO)CN1C(=O)Nc1ccc(Cl)cc1.O=C=Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H29ClN4O7.C18H25N3O6.C7H4ClNO/c26-16-1-3-18(4-2-16)28-25(35)30-12-21(37-14-20(32)13-31)11-22(30)24(34)27-17-5-7-19(8-6-17)29-9-10-36-15-23(29)33;22-9-14(23)10-27-15-7-16(19-8-15)18(25)20-12-1-3-13(4-2-12)21-5-6-26-11-17(21)24;8-6-1-3-7(4-2-6)9-5-10/h1-8,20-22,31-32H,9-15H2,(H,27,34)(H,28,35);1-4,14-16,19,22-23H,5-11H2,(H,20,25);1-4H/t20?,21-,22-;14?,15-,16-;/m11./s1
• InChIKey: FPKFJDBXSUHAFX-JBKKZGSKSA-N
• XLogP: 3.08
• TPSA: 290.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.96
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide (CID 158102229) is 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](OCC(O)CO)CN1.O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](OCC(O)CO)CN1C(=O)Nc1ccc(Cl)cc1.O=C=Nc1ccc(Cl)cc1.

What is the InChIKey of 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is FPKFJDBXSUHAFX-JBKKZGSKSA-N. The full InChI is InChI=1S/C25H29ClN4O7.C18H25N3O6.C7H4ClNO/c26-16-1-3-18(4-2-16)28-25(35)30-12-21(37-14-20(32)13-31)11-22(30)24(34)27-17-5-7-19(8-6-17)29-9-10-36-15-23(29)33;22-9-14(23)10-27-15-7-16(19-8-15)18(25)20-12-1-3-13(4-2-12)21-5-6-26-11-17(21)24;8-6-1-3-7(4-2-6)9-5-10/h1-8,20-22,31-32H,9-15H2,(H,27,34)(H,28,35);1-4,14-16,19,22-23H,5-11H2,(H,20,25);1-4H/t20?,21-,22-;14?,15-,16-;/m11./s1.

What are the key properties of 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?

1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 1065.96 g/mol, XLogP of 3.08, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158102229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).