3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid

C12H22N4O5Si — CID 11232777

IUPAC3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid
SMILESC[Si](C)(C)c1nnn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1C(=O)O
InChIInChI=1S/C12H22N4O5Si/c1-22(2,3)11-8(12(20)21)16(15-14-11)4-6-9(18)10(19)7(5-17)13-6/h6-7,9-10,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6-,7-,9-,10-/m1/s1
InChIKeyNTSZDNGGDBQVGU-KHUVANEUSA-N
MW330.42 g/mol
LogP-2.42
Rot. Bonds5

About 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid

3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid (PubChem CID 11232777) has the molecular formula C12H22N4O5Si and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid
PubChem CID11232777
Molecular FormulaC12H22N4O5Si
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid
SMILESC[Si](C)(C)c1nnn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1C(=O)O
InChIInChI=1S/C12H22N4O5Si/c1-22(2,3)11-8(12(20)21)16(15-14-11)4-6-9(18)10(19)7(5-17)13-6/h6-7,9-10,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6-,7-,9-,10-/m1/s1
InChIKeyNTSZDNGGDBQVGU-KHUVANEUSA-N
XLogP-2.42
TPSA140.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-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 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid?
The IUPAC name of 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid (CID 11232777) is 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid?
The canonical SMILES for 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid is C[Si](C)(C)c1nnn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1C(=O)O.
What is the InChIKey of 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid?
The InChIKey is NTSZDNGGDBQVGU-KHUVANEUSA-N. The full InChI is InChI=1S/C12H22N4O5Si/c1-22(2,3)11-8(12(20)21)16(15-14-11)4-6-9(18)10(19)7(5-17)13-6/h6-7,9-10,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6-,7-,9-,10-/m1/s1.
What are the key properties of 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid?
3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of -2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-trimethylsilyltriazole-4-carboxylic acid is sourced from PubChem (CID 11232777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).