[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid

C20H36NO7P — CID 139642683

IUPAC[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid
SMILESCCOC(=O)C1CC(/C(=C\C(CC)CC)P(=O)(O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36NO7P/c1-7-14(8-2)12-17(29(24,25)26)15-10-11-21(19(23)28-20(4,5)6)16(13-15)18(22)27-9-3/h12,14-16H,7-11,13H2,1-6H3,(H2,24,25,26)/b17-12+
InChIKeyISXPBJOHZMZZNI-SFQUDFHCSA-N
MW433.48 g/mol
LogP4.06
Rot. Bonds7

About [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid

[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid (PubChem CID 139642683) has the molecular formula C20H36NO7P and a molecular weight of 433.48 g/mol. Its IUPAC name is [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid
PubChem CID139642683
Molecular FormulaC20H36NO7P
Molecular Weight433.48 g/mol
Exact Mass433.22
IUPAC Name[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid
SMILESCCOC(=O)C1CC(/C(=C\C(CC)CC)P(=O)(O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36NO7P/c1-7-14(8-2)12-17(29(24,25)26)15-10-11-21(19(23)28-20(4,5)6)16(13-15)18(22)27-9-3/h12,14-16H,7-11,13H2,1-6H3,(H2,24,25,26)/b17-12+
InChIKeyISXPBJOHZMZZNI-SFQUDFHCSA-N
XLogP4.06
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid?
The IUPAC name of [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid (CID 139642683) is [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid is CCOC(=O)C1CC(/C(=C\C(CC)CC)P(=O)(O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid?
The InChIKey is ISXPBJOHZMZZNI-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H36NO7P/c1-7-14(8-2)12-17(29(24,25)26)15-10-11-21(19(23)28-20(4,5)6)16(13-15)18(22)27-9-3/h12,14-16H,7-11,13H2,1-6H3,(H2,24,25,26)/b17-12+.
What are the key properties of [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid?
[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid has a molecular weight of 433.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid is sourced from PubChem (CID 139642683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).