1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone

C14H26NO4P — CID 129130905

IUPAC1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone
SMILESCCOP(=O)(CC(=O)C12CCC(N)(CC1)CC2)OCC
InChIInChI=1S/C14H26NO4P/c1-3-18-20(17,19-4-2)11-12(16)13-5-8-14(15,9-6-13)10-7-13/h3-11,15H2,1-2H3
InChIKeyMENXIWRVTXRBSR-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.87
Rot. Bonds7

About 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone

1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone (PubChem CID 129130905) has the molecular formula C14H26NO4P and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone.

Molecular Properties

Compound Name1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone
PubChem CID129130905
Molecular FormulaC14H26NO4P
Molecular Weight303.34 g/mol
Exact Mass303.16
IUPAC Name1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone
SMILESCCOP(=O)(CC(=O)C12CCC(N)(CC1)CC2)OCC
InChIInChI=1S/C14H26NO4P/c1-3-18-20(17,19-4-2)11-12(16)13-5-8-14(15,9-6-13)10-7-13/h3-11,15H2,1-2H3
InChIKeyMENXIWRVTXRBSR-UHFFFAOYSA-N
XLogP2.87
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone?
The IUPAC name of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone (CID 129130905) is 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone.
What is the SMILES notation for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone?
The canonical SMILES for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone is CCOP(=O)(CC(=O)C12CCC(N)(CC1)CC2)OCC.
What is the InChIKey of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone?
The InChIKey is MENXIWRVTXRBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26NO4P/c1-3-18-20(17,19-4-2)11-12(16)13-5-8-14(15,9-6-13)10-7-13/h3-11,15H2,1-2H3.
What are the key properties of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone?
1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone has a molecular weight of 303.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone is sourced from PubChem (CID 129130905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).