tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate

C16H25NO3Si — CID 15881409

IUPACtert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C#CCCO)c([Si](C)(C)C)c1
InChIInChI=1S/C16H25NO3Si/c1-16(2,3)20-15(19)17-11-13(9-7-8-10-18)14(12-17)21(4,5)6/h11-12,18H,8,10H2,1-6H3
InChIKeyDTTQENXOOWPIFB-UHFFFAOYSA-N
MW307.47 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate

tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate (PubChem CID 15881409) has the molecular formula C16H25NO3Si and a molecular weight of 307.47 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate
PubChem CID15881409
Molecular FormulaC16H25NO3Si
Molecular Weight307.47 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C#CCCO)c([Si](C)(C)C)c1
InChIInChI=1S/C16H25NO3Si/c1-16(2,3)20-15(19)17-11-13(9-7-8-10-18)14(12-17)21(4,5)6/h11-12,18H,8,10H2,1-6H3
InChIKeyDTTQENXOOWPIFB-UHFFFAOYSA-N
XLogP2.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-naphthalen-1-yl-4-trimethylsilylpyrrole-1-carboxylate
CID 10642616
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate
CID 166561224
tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 54922386
tert-butyl 2-(4-bromobut-1-ynyl)benzoate
CID 170467009
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate
CID 139187173
tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 141185155
tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
CID 134414296
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate (CID 15881409) is tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C#CCCO)c([Si](C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate?
The InChIKey is DTTQENXOOWPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3Si/c1-16(2,3)20-15(19)17-11-13(9-7-8-10-18)14(12-17)21(4,5)6/h11-12,18H,8,10H2,1-6H3.
What are the key properties of tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate?
tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate has a molecular weight of 307.47 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxybut-1-ynyl)-4-trimethylsilylpyrrole-1-carboxylate is sourced from PubChem (CID 15881409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).