2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid

C8H18NO5P — CID 142702134

IUPAC2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CC(O)CC(CO)C1
InChIInChI=1S/C8H18NO5P/c10-6-7-3-8(11)5-9(4-7)1-2-15(12,13)14/h7-8,10-11H,1-6H2,(H2,12,13,14)
InChIKeyJUGRDHQUHKHUOB-UHFFFAOYSA-N
MW239.21 g/mol
LogP-1.16
Rot. Bonds4

About 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid

2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid (PubChem CID 142702134) has the molecular formula C8H18NO5P and a molecular weight of 239.21 g/mol. Its IUPAC name is 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid
PubChem CID142702134
Molecular FormulaC8H18NO5P
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CC(O)CC(CO)C1
InChIInChI=1S/C8H18NO5P/c10-6-7-3-8(11)5-9(4-7)1-2-15(12,13)14/h7-8,10-11H,1-6H2,(H2,12,13,14)
InChIKeyJUGRDHQUHKHUOB-UHFFFAOYSA-N
XLogP-1.16
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid (CID 142702134) is 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid is O=P(O)(O)CCN1CC(O)CC(CO)C1.
What is the InChIKey of 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid?
The InChIKey is JUGRDHQUHKHUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO5P/c10-6-7-3-8(11)5-9(4-7)1-2-15(12,13)14/h7-8,10-11H,1-6H2,(H2,12,13,14).
What are the key properties of 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid?
2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid has a molecular weight of 239.21 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 142702134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).