2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid

C12H22NO7P — CID 19955313

IUPAC2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
SMILESO=C(O)C(CCCCN1CCCC1)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H22NO7P/c14-11(15)9(10(12(16)17)21(18,19)20)5-1-2-6-13-7-3-4-8-13/h9-10H,1-8H2,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyKMGYSPZNFFDVCJ-UHFFFAOYSA-N
MW323.28 g/mol
LogP0.58
Rot. Bonds9

About 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid

2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid (PubChem CID 19955313) has the molecular formula C12H22NO7P and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid.

Molecular Properties

Compound Name2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
PubChem CID19955313
Molecular FormulaC12H22NO7P
Molecular Weight323.28 g/mol
Exact Mass323.11
IUPAC Name2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
SMILESO=C(O)C(CCCCN1CCCC1)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H22NO7P/c14-11(15)9(10(12(16)17)21(18,19)20)5-1-2-6-13-7-3-4-8-13/h9-10H,1-8H2,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyKMGYSPZNFFDVCJ-UHFFFAOYSA-N
XLogP0.58
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 50.58
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'}

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Related Compounds

2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid
CID 19955333
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
2-hydroxy-4-piperidin-1-ylbutanoic acid
CID 107841705
2,3-dihydroxybutanedioic acid;1-ethylpyrrolidine
CID 174577281
2-amino-5-pyrrolidin-1-ylpentanamide
CID 64990875
azanide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;platinum(2+);2-(3-pyrrolidin-1-ylpropyl)propanedioic acid
CID 159359328
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280
2-amino-5-piperidin-1-ylpentanamide
CID 89453537

Frequently Asked Questions

What is the IUPAC name of 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid?
The IUPAC name of 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid (CID 19955313) is 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid.
What is the SMILES notation for 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid?
The canonical SMILES for 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid is O=C(O)C(CCCCN1CCCC1)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid?
The InChIKey is KMGYSPZNFFDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO7P/c14-11(15)9(10(12(16)17)21(18,19)20)5-1-2-6-13-7-3-4-8-13/h9-10H,1-8H2,(H,14,15)(H,16,17)(H2,18,19,20).
What are the key properties of 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid?
2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid has a molecular weight of 323.28 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid is sourced from PubChem (CID 19955313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).