tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate

C51H65F4N11O8 — CID 159824764

About tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate

tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate (PubChem CID 159824764) has the molecular formula C51H65F4N11O8 and a molecular weight of 1036.14 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate
• PubChem CID: 159824764
• Molecular Formula: C51H65F4N11O8
• Molecular Weight: 1036.14 g/mol
• Exact Mass: 1035.50
• IUPAC Name: tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc3onc(N)c3cc2F)CC1.[C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F.[C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1ON=C(C)C
• InChI: InChI=1S/C19H25FN4O3.C16H19F2N3O2.C16H21FN4O3/c1-13(2)22-27-17-12-16(14(20)11-15(17)21-6)23-7-9-24(10-8-23)18(25)26-19(3,4)5;1-16(2,3)23-15(22)21-7-5-20(6-8-21)14-10-11(17)13(19-4)9-12(14)18;1-16(2,3)23-15(22)21-6-4-20(5-7-21)12-9-13-10(8-11(12)17)14(18)19-24-13/h11-12H,7-10H2,1-5H3;9-10H,5-8H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,18,19)
• InChIKey: NMRQZBRMDJBDDK-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 180.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.14
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate (CID 159824764) is tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3onc(N)c3cc2F)CC1.[C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F.[C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1ON=C(C)C.

What is the InChIKey of tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate?

The InChIKey is NMRQZBRMDJBDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3.C16H19F2N3O2.C16H21FN4O3/c1-13(2)22-27-17-12-16(14(20)11-15(17)21-6)23-7-9-24(10-8-23)18(25)26-19(3,4)5;1-16(2,3)23-15(22)21-7-5-20(6-8-21)14-10-11(17)13(19-4)9-12(14)18;1-16(2,3)23-15(22)21-6-4-20(5-7-21)12-9-13-10(8-11(12)17)14(18)19-24-13/h11-12H,7-10H2,1-5H3;9-10H,5-8H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,18,19).

What are the key properties of tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate?

tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate has a molecular weight of 1036.14 g/mol, XLogP of 10.39, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159824764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).