N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol

C24H52N4O9P2 — CID 91213923

IUPACN-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol
SMILESCCOC(=O)C(C)NP(C)(=O)O.CCOC(=O)C(C)NP(C)(=O)OC1CCN(C)CC1.CN1CCC(O)CC1
InChIInChI=1S/C12H25N2O4P.C6H14NO4P.C6H13NO/c1-5-17-12(15)10(2)13-19(4,16)18-11-6-8-14(3)9-7-11;1-4-11-6(8)5(2)7-12(3,9)10;1-7-4-2-6(8)3-5-7/h10-11H,5-9H2,1-4H3,(H,13,16);5H,4H2,1-3H3,(H2,7,9,10);6,8H,2-5H2,1H3
InChIKeyRXKTZTZIWKQPTQ-UHFFFAOYSA-N
MW602.65 g/mol
LogP1.88
Rot. Bonds10

About N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol

N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol (PubChem CID 91213923) has the molecular formula C24H52N4O9P2 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol.

Molecular Properties

Compound NameN-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol
PubChem CID91213923
Molecular FormulaC24H52N4O9P2
Molecular Weight602.65 g/mol
Exact Mass602.32
IUPAC NameN-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol
SMILESCCOC(=O)C(C)NP(C)(=O)O.CCOC(=O)C(C)NP(C)(=O)OC1CCN(C)CC1.CN1CCC(O)CC1
InChIInChI=1S/C12H25N2O4P.C6H14NO4P.C6H13NO/c1-5-17-12(15)10(2)13-19(4,16)18-11-6-8-14(3)9-7-11;1-4-11-6(8)5(2)7-12(3,9)10;1-7-4-2-6(8)3-5-7/h10-11H,5-9H2,1-4H3,(H,13,16);5H,4H2,1-3H3,(H2,7,9,10);6,8H,2-5H2,1H3
InChIKeyRXKTZTZIWKQPTQ-UHFFFAOYSA-N
XLogP1.88
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol?
The IUPAC name of N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol (CID 91213923) is N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol.
What is the SMILES notation for N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol?
The canonical SMILES for N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol is CCOC(=O)C(C)NP(C)(=O)O.CCOC(=O)C(C)NP(C)(=O)OC1CCN(C)CC1.CN1CCC(O)CC1.
What is the InChIKey of N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol?
The InChIKey is RXKTZTZIWKQPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2O4P.C6H14NO4P.C6H13NO/c1-5-17-12(15)10(2)13-19(4,16)18-11-6-8-14(3)9-7-11;1-4-11-6(8)5(2)7-12(3,9)10;1-7-4-2-6(8)3-5-7/h10-11H,5-9H2,1-4H3,(H,13,16);5H,4H2,1-3H3,(H2,7,9,10);6,8H,2-5H2,1H3.
What are the key properties of N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol?
N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol has a molecular weight of 602.65 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxy-1-oxopropan-2-yl)-methylphosphonamidic acid;ethyl 2-[[methyl-(1-methylpiperidin-4-yl)oxyphosphoryl]amino]propanoate;1-methylpiperidin-4-ol is sourced from PubChem (CID 91213923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).