2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

C16H25N3O3Si — CID 90987673

IUPAC2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC#Cc1cnc(C2CCCN2C(=O)O)n1COCC[Si](C)(C)C
InChIInChI=1S/C16H25N3O3Si/c1-5-13-11-17-15(14-7-6-8-18(14)16(20)21)19(13)12-22-9-10-23(2,3)4/h1,11,14H,6-10,12H2,2-4H3,(H,20,21)
InChIKeyYFGHXWDXXGYNBD-UHFFFAOYSA-N
MW335.48 g/mol
LogP2.99
Rot. Bonds6

About 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 90987673) has the molecular formula C16H25N3O3Si and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID90987673
Molecular FormulaC16H25N3O3Si
Molecular Weight335.48 g/mol
Exact Mass335.17
IUPAC Name2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC#Cc1cnc(C2CCCN2C(=O)O)n1COCC[Si](C)(C)C
InChIInChI=1S/C16H25N3O3Si/c1-5-13-11-17-15(14-7-6-8-18(14)16(20)21)19(13)12-22-9-10-23(2,3)4/h1,11,14H,6-10,12H2,2-4H3,(H,20,21)
InChIKeyYFGHXWDXXGYNBD-UHFFFAOYSA-N
XLogP2.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 142790675
tert-butyl (2S)-2-[5-piperidin-4-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611340
(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 88868439
(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67202105
tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76547078
tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462126
(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66848095
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
(2S)-2-[5-[7-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 57462147
tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462125
tert-butyl 2-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76783447
tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462124

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 90987673) is 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is C#Cc1cnc(C2CCCN2C(=O)O)n1COCC[Si](C)(C)C.
What is the InChIKey of 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is YFGHXWDXXGYNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3Si/c1-5-13-11-17-15(14-7-6-8-18(14)16(20)21)19(13)12-22-9-10-23(2,3)4/h1,11,14H,6-10,12H2,2-4H3,(H,20,21).
What are the key properties of 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 335.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90987673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).