(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C13H23BrN4O3Si — CID 175964598

IUPAC(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2nc(Br)nn2COCC[Si](C)(C)C)C1=O
InChIInChI=1S/C13H23BrN4O3Si/c1-17-6-5-13(20,11(17)19)10-15-12(14)16-18(10)9-21-7-8-22(2,3)4/h20H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyBNNIITLKKSPWCM-CYBMUJFWSA-N
MW391.34 g/mol
LogP1.40
Rot. Bonds6

About (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 175964598) has the molecular formula C13H23BrN4O3Si and a molecular weight of 391.34 g/mol. Its IUPAC name is (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID175964598
Molecular FormulaC13H23BrN4O3Si
Molecular Weight391.34 g/mol
Exact Mass390.07
IUPAC Name(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2nc(Br)nn2COCC[Si](C)(C)C)C1=O
InChIInChI=1S/C13H23BrN4O3Si/c1-17-6-5-13(20,11(17)19)10-15-12(14)16-18(10)9-21-7-8-22(2,3)4/h20H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyBNNIITLKKSPWCM-CYBMUJFWSA-N
XLogP1.40
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]pyridine-2-carboxamide
CID 174146806
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
2-[(5-bromo-3-methyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 170992560
3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
CID 153356873
3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 176718968
2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153356807
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
CID 175726978
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
6-bromo-1,5-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 123772393
2-[(4,5-dibromo-2-methoxyimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156708294

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 175964598) is (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2nc(Br)nn2COCC[Si](C)(C)C)C1=O.
What is the InChIKey of (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is BNNIITLKKSPWCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H23BrN4O3Si/c1-17-6-5-13(20,11(17)19)10-15-12(14)16-18(10)9-21-7-8-22(2,3)4/h20H,5-9H2,1-4H3/t13-/m1/s1.
What are the key properties of (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 391.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 175964598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).