methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid

C39H49F5N6O14S2 — CID 163977693

About methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid

methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 163977693) has the molecular formula C39H49F5N6O14S2 and a molecular weight of 984.97 g/mol. Its IUPAC name is methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 163977693
• Molecular Formula: C39H49F5N6O14S2
• Molecular Weight: 984.97 g/mol
• Exact Mass: 984.27
• IUPAC Name: methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)C1[C@H]2CN(S(=O)(=O)c3ccc(OC/C(=C\F)CN)nc3)C[C@@H]12.COC(=O)C1[C@H]2CN(S(=O)(=O)c3ccc(OCC(=CF)CNC(=O)OC(C)(C)C)nc3)C[C@@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28FN3O7S.C16H20FN3O5S.C2HF3O2/c1-21(2,3)32-20(27)24-8-13(7-22)12-31-17-6-5-14(9-23-17)33(28,29)25-10-15-16(11-25)18(15)19(26)30-4;1-24-16(21)15-12-7-20(8-13(12)15)26(22,23)11-2-3-14(19-6-11)25-9-10(4-17)5-18;3-2(4,5)1(6)7/h5-7,9,15-16,18H,8,10-12H2,1-4H3,(H,24,27);2-4,6,12-13,15H,5,7-9,18H2,1H3;(H,6,7)/b;10-4-;/t15-,16+,18?;12-,13+,15?
• InChIKey: IUDXJCKMWPKWJT-DHZPNDMBSA-N
• XLogP: 2.82
• TPSA: 273.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.97
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
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 methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid (CID 163977693) is methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1[C@H]2CN(S(=O)(=O)c3ccc(OC/C(=C\F)CN)nc3)C[C@@H]12.COC(=O)C1[C@H]2CN(S(=O)(=O)c3ccc(OCC(=CF)CNC(=O)OC(C)(C)C)nc3)C[C@@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is IUDXJCKMWPKWJT-DHZPNDMBSA-N. The full InChI is InChI=1S/C21H28FN3O7S.C16H20FN3O5S.C2HF3O2/c1-21(2,3)32-20(27)24-8-13(7-22)12-31-17-6-5-14(9-23-17)33(28,29)25-10-15-16(11-25)18(15)19(26)30-4;1-24-16(21)15-12-7-20(8-13(12)15)26(22,23)11-2-3-14(19-6-11)25-9-10(4-17)5-18;3-2(4,5)1(6)7/h5-7,9,15-16,18H,8,10-12H2,1-4H3,(H,24,27);2-4,6,12-13,15H,5,7-9,18H2,1H3;(H,6,7)/b;10-4-;/t15-,16+,18?;12-,13+,15?;.

What are the key properties of methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid?

methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 984.97 g/mol, XLogP of 2.82, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5S)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,5S)-3-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163977693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).