3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid

C9H16NO6P — CID 67685465

IUPAC3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid
SMILESO=C(O)O[C@@H]1C[C@H](C=CCP(=O)(O)O)CCN1
InChIInChI=1S/C9H16NO6P/c11-9(12)16-8-6-7(3-4-10-8)2-1-5-17(13,14)15/h1-2,7-8,10H,3-6H2,(H,11,12)(H2,13,14,15)/t7-,8-/m1/s1
InChIKeyBNJAJHAQIPDBSJ-HTQZYQBOSA-N
MW265.20 g/mol
LogP0.74
Rot. Bonds4

About 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid

3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid (PubChem CID 67685465) has the molecular formula C9H16NO6P and a molecular weight of 265.20 g/mol. Its IUPAC name is 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid.

Molecular Properties

Compound Name3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid
PubChem CID67685465
Molecular FormulaC9H16NO6P
Molecular Weight265.20 g/mol
Exact Mass265.07
IUPAC Name3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid
SMILESO=C(O)O[C@@H]1C[C@H](C=CCP(=O)(O)O)CCN1
InChIInChI=1S/C9H16NO6P/c11-9(12)16-8-6-7(3-4-10-8)2-1-5-17(13,14)15/h1-2,7-8,10H,3-6H2,(H,11,12)(H2,13,14,15)/t7-,8-/m1/s1
InChIKeyBNJAJHAQIPDBSJ-HTQZYQBOSA-N
XLogP0.74
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid?
The IUPAC name of 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid (CID 67685465) is 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid.
What is the SMILES notation for 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid?
The canonical SMILES for 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid is O=C(O)O[C@@H]1C[C@H](C=CCP(=O)(O)O)CCN1.
What is the InChIKey of 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid?
The InChIKey is BNJAJHAQIPDBSJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16NO6P/c11-9(12)16-8-6-7(3-4-10-8)2-1-5-17(13,14)15/h1-2,7-8,10H,3-6H2,(H,11,12)(H2,13,14,15)/t7-,8-/m1/s1.
What are the key properties of 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid?
3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid has a molecular weight of 265.20 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-2-carboxyoxypiperidin-4-yl]prop-2-enylphosphonic acid is sourced from PubChem (CID 67685465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).