dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate

C22H30FN3O6 — CID 168568019

IUPACdimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(F)cccc1N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C22H30FN3O6/c1-22(2,3)32-21(29)24-14-9-11-26(12-10-14)17-8-6-7-15(23)19(17)25-16(20(28)31-5)13-18(27)30-4/h6-8,13-14,25H,9-12H2,1-5H3,(H,24,29)/b16-13+
InChIKeyPFUGAOKRPVJMOV-DTQAZKPQSA-N
MW451.50 g/mol
LogP2.96
Rot. Bonds6

About dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate

dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate (PubChem CID 168568019) has the molecular formula C22H30FN3O6 and a molecular weight of 451.50 g/mol. Its IUPAC name is dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate
PubChem CID168568019
Molecular FormulaC22H30FN3O6
Molecular Weight451.50 g/mol
Exact Mass451.21
IUPAC Namedimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(F)cccc1N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C22H30FN3O6/c1-22(2,3)32-21(29)24-14-9-11-26(12-10-14)17-8-6-7-15(23)19(17)25-16(20(28)31-5)13-18(27)30-4/h6-8,13-14,25H,9-12H2,1-5H3,(H,24,29)/b16-13+
InChIKeyPFUGAOKRPVJMOV-DTQAZKPQSA-N
XLogP2.96
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate (CID 168568019) is dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(F)cccc1N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate?
The InChIKey is PFUGAOKRPVJMOV-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H30FN3O6/c1-22(2,3)32-21(29)24-14-9-11-26(12-10-14)17-8-6-7-15(23)19(17)25-16(20(28)31-5)13-18(27)30-4/h6-8,13-14,25H,9-12H2,1-5H3,(H,24,29)/b16-13+.
What are the key properties of dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate has a molecular weight of 451.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate is sourced from PubChem (CID 168568019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).