methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate

C21H30FN3O7S — CID 166843323

About methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate

methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate (PubChem CID 166843323) has the molecular formula C21H30FN3O7S and a molecular weight of 487.55 g/mol. Its IUPAC name is methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
• PubChem CID: 166843323
• Molecular Formula: C21H30FN3O7S
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.18
• IUPAC Name: methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)nc2)CC1
• InChI: InChI=1S/C21H30FN3O7S/c1-21(2,3)32-20(27)24-12-15(11-22)14-31-18-6-5-17(13-23-18)33(28,29)25-9-7-16(8-10-25)19(26)30-4/h5-6,11,13,16H,7-10,12,14H2,1-4H3,(H,24,27)/b15-11+
• InChIKey: IRCYDVCYCPANKD-RVDMUPIBSA-N
• XLogP: 2.41
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate (CID 166843323) is methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)nc2)CC1.

What is the InChIKey of methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate?

The InChIKey is IRCYDVCYCPANKD-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H30FN3O7S/c1-21(2,3)32-20(27)24-12-15(11-22)14-31-18-6-5-17(13-23-18)33(28,29)25-9-7-16(8-10-25)19(26)30-4/h5-6,11,13,16H,7-10,12,14H2,1-4H3,(H,24,27)/b15-11+.

What are the key properties of methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate?

methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 166843323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).