2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid

C7H13N2O6P — CID 15635145

IUPAC2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CP(=O)(O)O)CC1=O
InChIInChI=1S/C7H13N2O6P/c10-6-3-8(5-16(13,14)15)1-2-9(6)4-7(11)12/h1-5H2,(H,11,12)(H2,13,14,15)
InChIKeyJRLAPRMIHVAXSN-UHFFFAOYSA-N
MW252.16 g/mol
LogP-1.65
Rot. Bonds4

About 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid

2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid (PubChem CID 15635145) has the molecular formula C7H13N2O6P and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid
PubChem CID15635145
Molecular FormulaC7H13N2O6P
Molecular Weight252.16 g/mol
Exact Mass252.05
IUPAC Name2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CP(=O)(O)O)CC1=O
InChIInChI=1S/C7H13N2O6P/c10-6-3-8(5-16(13,14)15)1-2-9(6)4-7(11)12/h1-5H2,(H,11,12)(H2,13,14,15)
InChIKeyJRLAPRMIHVAXSN-UHFFFAOYSA-N
XLogP-1.65
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
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-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid (CID 15635145) is 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CP(=O)(O)O)CC1=O.
What is the InChIKey of 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid?
The InChIKey is JRLAPRMIHVAXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O6P/c10-6-3-8(5-16(13,14)15)1-2-9(6)4-7(11)12/h1-5H2,(H,11,12)(H2,13,14,15).
What are the key properties of 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid?
2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid has a molecular weight of 252.16 g/mol, XLogP of -1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 15635145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).