[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid

C7H17NO6P2 — CID 10333474

IUPAC[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
SMILESCC1CCN(C(P(=O)(O)O)P(=O)(O)O)CC1
InChIInChI=1S/C7H17NO6P2/c1-6-2-4-8(5-3-6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyKWLVNFUDSHZYPI-UHFFFAOYSA-N
MW273.16 g/mol
LogP0.36
Rot. Bonds3

About [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid

[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid (PubChem CID 10333474) has the molecular formula C7H17NO6P2 and a molecular weight of 273.16 g/mol. Its IUPAC name is [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
PubChem CID10333474
Molecular FormulaC7H17NO6P2
Molecular Weight273.16 g/mol
Exact Mass273.05
IUPAC Name[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
SMILESCC1CCN(C(P(=O)(O)O)P(=O)(O)O)CC1
InChIInChI=1S/C7H17NO6P2/c1-6-2-4-8(5-3-6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyKWLVNFUDSHZYPI-UHFFFAOYSA-N
XLogP0.36
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 50.36
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 [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid (CID 10333474) is [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid is CC1CCN(C(P(=O)(O)O)P(=O)(O)O)CC1.
What is the InChIKey of [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
The InChIKey is KWLVNFUDSHZYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO6P2/c1-6-2-4-8(5-3-6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid has a molecular weight of 273.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 10333474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).