4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid

C7H12NO7P — CID 10131225

IUPAC4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(CP(=O)(O)O)(C(=O)O)CN1
InChIInChI=1S/C7H12NO7P/c9-5(10)4-1-7(2-8-4,6(11)12)3-16(13,14)15/h4,8H,1-3H2,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyPLDGZMHHFNHLJI-UHFFFAOYSA-N
MW253.15 g/mol
LogP-1.32
Rot. Bonds4

About 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid

4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10131225) has the molecular formula C7H12NO7P and a molecular weight of 253.15 g/mol. Its IUPAC name is 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID10131225
Molecular FormulaC7H12NO7P
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Name4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(CP(=O)(O)O)(C(=O)O)CN1
InChIInChI=1S/C7H12NO7P/c9-5(10)4-1-7(2-8-4,6(11)12)3-16(13,14)15/h4,8H,1-3H2,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyPLDGZMHHFNHLJI-UHFFFAOYSA-N
XLogP-1.32
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
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 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid (CID 10131225) is 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid is O=C(O)C1CC(CP(=O)(O)O)(C(=O)O)CN1.
What is the InChIKey of 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is PLDGZMHHFNHLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO7P/c9-5(10)4-1-7(2-8-4,6(11)12)3-16(13,14)15/h4,8H,1-3H2,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid?
4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 253.15 g/mol, XLogP of -1.32, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10131225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).