[2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid

C8H19NO6P2 — CID 19689054

IUPAC[2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCC1CCCCN1CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c1-7-4-2-3-5-9(7)6-8(16(10,11)12)17(13,14)15/h7-8H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyHORBWNWWDWEJRU-UHFFFAOYSA-N
MW287.19 g/mol
LogP0.54
Rot. Bonds4

About [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid

[2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 19689054) has the molecular formula C8H19NO6P2 and a molecular weight of 287.19 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID19689054
Molecular FormulaC8H19NO6P2
Molecular Weight287.19 g/mol
Exact Mass287.07
IUPAC Name[2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCC1CCCCN1CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c1-7-4-2-3-5-9(7)6-8(16(10,11)12)17(13,14)15/h7-8H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyHORBWNWWDWEJRU-UHFFFAOYSA-N
XLogP0.54
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid (CID 19689054) is [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid is CC1CCCCN1CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is HORBWNWWDWEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6P2/c1-7-4-2-3-5-9(7)6-8(16(10,11)12)17(13,14)15/h7-8H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid?
[2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 287.19 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 19689054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).