(2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid

C13H23N4O6P — CID 134940603

IUPAC(2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid
SMILESCOP(=O)(CCCn1cc(CO[C@H]2CN[C@H](C(=O)O)C2)nn1)OC
InChIInChI=1S/C13H23N4O6P/c1-21-24(20,22-2)5-3-4-17-8-10(15-16-17)9-23-11-6-12(13(18)19)14-7-11/h8,11-12,14H,3-7,9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyQHBFYVZKGFKQKR-NEPJUHHUSA-N
MW362.32 g/mol
LogP0.49
Rot. Bonds10

About (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 134940603) has the molecular formula C13H23N4O6P and a molecular weight of 362.32 g/mol. Its IUPAC name is (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID134940603
Molecular FormulaC13H23N4O6P
Molecular Weight362.32 g/mol
Exact Mass362.14
IUPAC Name(2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid
SMILESCOP(=O)(CCCn1cc(CO[C@H]2CN[C@H](C(=O)O)C2)nn1)OC
InChIInChI=1S/C13H23N4O6P/c1-21-24(20,22-2)5-3-4-17-8-10(15-16-17)9-23-11-6-12(13(18)19)14-7-11/h8,11-12,14H,3-7,9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyQHBFYVZKGFKQKR-NEPJUHHUSA-N
XLogP0.49
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid (CID 134940603) is (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid is COP(=O)(CCCn1cc(CO[C@H]2CN[C@H](C(=O)O)C2)nn1)OC.
What is the InChIKey of (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is QHBFYVZKGFKQKR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H23N4O6P/c1-21-24(20,22-2)5-3-4-17-8-10(15-16-17)9-23-11-6-12(13(18)19)14-7-11/h8,11-12,14H,3-7,9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 362.32 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[1-(3-dimethoxyphosphorylpropyl)triazol-4-yl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134940603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).