tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C23H38N4O4Si — CID 165152397

IUPACtert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESC=C(C)c1cc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C23H38N4O4Si/c1-17(2)18-11-19(27(24-18)16-30-9-10-32(6,7)8)20(28)25-12-23(13-25)14-26(15-23)21(29)31-22(3,4)5/h11H,1,9-10,12-16H2,2-8H3
InChIKeyQNNRCDHFYLQCQV-UHFFFAOYSA-N
MW462.67 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 165152397) has the molecular formula C23H38N4O4Si and a molecular weight of 462.67 g/mol. Its IUPAC name is tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID165152397
Molecular FormulaC23H38N4O4Si
Molecular Weight462.67 g/mol
Exact Mass462.27
IUPAC Nametert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESC=C(C)c1cc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C23H38N4O4Si/c1-17(2)18-11-19(27(24-18)16-30-9-10-32(6,7)8)20(28)25-12-23(13-25)14-26(15-23)21(29)31-22(3,4)5/h11H,1,9-10,12-16H2,2-8H3
InChIKeyQNNRCDHFYLQCQV-UHFFFAOYSA-N
XLogP3.92
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175776705
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
CID 175726978
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]azetidine-3-carboxylic acid
CID 132593985
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 6-(2-oxopropyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172586842
tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 150028180
tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
CID 176911029
tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162356530
tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 165156421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 165152397) is tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is C=C(C)c1cc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is QNNRCDHFYLQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4Si/c1-17(2)18-11-19(27(24-18)16-30-9-10-32(6,7)8)20(28)25-12-23(13-25)14-26(15-23)21(29)31-22(3,4)5/h11H,1,9-10,12-16H2,2-8H3.
What are the key properties of tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 462.67 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 165152397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).