2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid

C13H24NO7P — CID 19955333

IUPAC2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid
SMILESO=C(O)C(CCCCCN1CCCC1)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C13H24NO7P/c15-12(16)10(11(13(17)18)22(19,20)21)6-2-1-3-7-14-8-4-5-9-14/h10-11H,1-9H2,(H,15,16)(H,17,18)(H2,19,20,21)
InChIKeyAGIHZRIUIFPYGF-UHFFFAOYSA-N
MW337.31 g/mol
LogP0.97
Rot. Bonds10

About 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid

2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid (PubChem CID 19955333) has the molecular formula C13H24NO7P and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid.

Molecular Properties

Compound Name2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid
PubChem CID19955333
Molecular FormulaC13H24NO7P
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid
SMILESO=C(O)C(CCCCCN1CCCC1)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C13H24NO7P/c15-12(16)10(11(13(17)18)22(19,20)21)6-2-1-3-7-14-8-4-5-9-14/h10-11H,1-9H2,(H,15,16)(H,17,18)(H2,19,20,21)
InChIKeyAGIHZRIUIFPYGF-UHFFFAOYSA-N
XLogP0.97
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
CID 19955313
2-(2-hydroxyethyl)-3-phosphonobutanedioic acid
CID 21478307
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate
CID 130290663
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
2-hydroxy-4-piperidin-1-ylbutanoic acid
CID 107841705
acetic acid;1-dodecylpyrrolidine
CID 175583827
11-pyrrolidin-1-ylundecanamide
CID 175975624
acetic acid;1-nonylpiperidine
CID 175874764
10-piperidin-1-yldecan-1-ol
CID 22218518
6-(azacyclotridec-1-yl)hexan-1-ol
CID 101161993

Frequently Asked Questions

What is the IUPAC name of 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid?
The IUPAC name of 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid (CID 19955333) is 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid.
What is the SMILES notation for 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid?
The canonical SMILES for 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid is O=C(O)C(CCCCCN1CCCC1)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid?
The InChIKey is AGIHZRIUIFPYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO7P/c15-12(16)10(11(13(17)18)22(19,20)21)6-2-1-3-7-14-8-4-5-9-14/h10-11H,1-9H2,(H,15,16)(H,17,18)(H2,19,20,21).
What are the key properties of 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid?
2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid has a molecular weight of 337.31 g/mol, XLogP of 0.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid is sourced from PubChem (CID 19955333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).