tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C20H33N3O3Si — CID 142790675

IUPACtert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC#Cc1cnc(C2CCCN2C(=O)OC(C)(C)C)n1COC(C)[Si](C)(C)C
InChIInChI=1S/C20H33N3O3Si/c1-9-16-13-21-18(23(16)14-25-15(2)27(6,7)8)17-11-10-12-22(17)19(24)26-20(3,4)5/h1,13,15,17H,10-12,14H2,2-8H3
InChIKeyDQVFBBGDFFZPAZ-UHFFFAOYSA-N
MW391.59 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 142790675) has the molecular formula C20H33N3O3Si and a molecular weight of 391.59 g/mol. Its IUPAC name is tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID142790675
Molecular FormulaC20H33N3O3Si
Molecular Weight391.59 g/mol
Exact Mass391.23
IUPAC Nametert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC#Cc1cnc(C2CCCN2C(=O)OC(C)(C)C)n1COC(C)[Si](C)(C)C
InChIInChI=1S/C20H33N3O3Si/c1-9-16-13-21-18(23(16)14-25-15(2)27(6,7)8)17-11-10-12-22(17)19(24)26-20(3,4)5/h1,13,15,17H,10-12,14H2,2-8H3
InChIKeyDQVFBBGDFFZPAZ-UHFFFAOYSA-N
XLogP4.18
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90987673
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl (2S)-2-[5-piperidin-4-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611340
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363
tert-butyl (2R)-2-[[(1S)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175905
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
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
tert-butyl 2-[1-(furan-2-yl)ethoxymethyl]piperidine-1-carboxylate
CID 71633671
tert-butyl (2R)-2-[[(1R)-1-(furan-2-yl)ethoxy]methyl]piperidine-1-carboxylate
CID 97175846
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 142790675) is tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is C#Cc1cnc(C2CCCN2C(=O)OC(C)(C)C)n1COC(C)[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DQVFBBGDFFZPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3Si/c1-9-16-13-21-18(23(16)14-25-15(2)27(6,7)8)17-11-10-12-22(17)19(24)26-20(3,4)5/h1,13,15,17H,10-12,14H2,2-8H3.
What are the key properties of tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 391.59 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-ethynyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).