tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate

C44H65ClFN7O8 — CID 160587124

About tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate

tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate (PubChem CID 160587124) has the molecular formula C44H65ClFN7O8 and a molecular weight of 874.50 g/mol. Its IUPAC name is tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate
• PubChem CID: 160587124
• Molecular Formula: C44H65ClFN7O8
• Molecular Weight: 874.50 g/mol
• Exact Mass: 873.46
• IUPAC Name: tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate
• SMILES: [C-]#[N+]/C(C(=O)OC(C)(C)C)=C(\C)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[N+]/C(C(=O)OC(C)(C)C)=C(\NCc1cc(F)ccc1Cl)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H34ClFN4O4.C19H31N3O4/c1-24(2,3)34-22(32)20(28-7)21(29-14-16-13-17(27)10-11-19(16)26)31-12-8-9-18(15-31)30-23(33)35-25(4,5)6;1-13(15(20-8)16(23)25-18(2,3)4)22-11-9-10-14(12-22)21-17(24)26-19(5,6)7/h10-11,13,18,29H,8-9,12,14-15H2,1-6H3,(H,30,33);14H,9-12H2,1-7H3,(H,21,24)/b21-20+;15-13+/t18-;14-/m11/s1
• InChIKey: RCNODFQHLROKMW-YOFQQFGGSA-N
• XLogP: 8.46
• TPSA: 156.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.50
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate?

The IUPAC name of tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate (CID 160587124) is tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate is [C-]#[N+]/C(C(=O)OC(C)(C)C)=C(\C)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[N+]/C(C(=O)OC(C)(C)C)=C(\NCc1cc(F)ccc1Cl)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate?

The InChIKey is RCNODFQHLROKMW-YOFQQFGGSA-N. The full InChI is InChI=1S/C25H34ClFN4O4.C19H31N3O4/c1-24(2,3)34-22(32)20(28-7)21(29-14-16-13-17(27)10-11-19(16)26)31-12-8-9-18(15-31)30-23(33)35-25(4,5)6;1-13(15(20-8)16(23)25-18(2,3)4)22-11-9-10-14(12-22)21-17(24)26-19(5,6)7/h10-11,13,18,29H,8-9,12,14-15H2,1-6H3,(H,30,33);14H,9-12H2,1-7H3,(H,21,24)/b21-20+;15-13+/t18-;14-/m11/s1.

What are the key properties of tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate?

tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate has a molecular weight of 874.50 g/mol, XLogP of 8.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 160587124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).