tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate

C30H43F4N5O11S — CID 135383817

About tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate

tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate (PubChem CID 135383817) has the molecular formula C30H43F4N5O11S and a molecular weight of 757.76 g/mol. Its IUPAC name is tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate
• PubChem CID: 135383817
• Molecular Formula: C30H43F4N5O11S
• Molecular Weight: 757.76 g/mol
• Exact Mass: 757.26
• IUPAC Name: tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate
• SMILES: C=CCOC(=O)Nc1c(-c2ccc(OCC(ON)C(=O)OC(C)(C)C)cc2F)c[n+](CCCNC(=O)OC(C)(C)C)n1C.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C29H42FN5O8.CHF3O3S/c1-9-15-39-27(38)33-24-21(17-35(34(24)8)14-10-13-32-26(37)42-29(5,6)7)20-12-11-19(16-22(20)30)40-18-23(43-31)25(36)41-28(2,3)4;2-1(3,4)8(5,6)7/h9,11-12,16-17,23H,1,10,13-15,18,31H2,2-8H3,(H,32,37);(H,5,6,7)
• InChIKey: WTZUWOLBZBIHRU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 213.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.76
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate?

The IUPAC name of tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate (CID 135383817) is tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate.

What is the SMILES notation for tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate?

The canonical SMILES for tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate is C=CCOC(=O)Nc1c(-c2ccc(OCC(ON)C(=O)OC(C)(C)C)cc2F)c[n+](CCCNC(=O)OC(C)(C)C)n1C.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate?

The InChIKey is WTZUWOLBZBIHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN5O8.CHF3O3S/c1-9-15-39-27(38)33-24-21(17-35(34(24)8)14-10-13-32-26(37)42-29(5,6)7)20-12-11-19(16-22(20)30)40-18-23(43-31)25(36)41-28(2,3)4;2-1(3,4)8(5,6)7/h9,11-12,16-17,23H,1,10,13-15,18,31H2,2-8H3,(H,32,37);(H,5,6,7).

What are the key properties of tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate?

tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate has a molecular weight of 757.76 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate is sourced from PubChem (CID 135383817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).