tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C38H54N4O3Si — CID 166543106

IUPACtert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(N2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C38H54N4O3Si/c1-28-22-33(39-42(28)30-23-38(24-30)26-40(27-38)34(43)45-35(2,3)4)41-21-20-29(37(41,8)9)25-44-46(36(5,6)7,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-19,22,29-30H,20-21,23-27H2,1-9H3
InChIKeyVRAPOMIEPWZFOC-UHFFFAOYSA-N
MW642.96 g/mol
LogP6.95
Rot. Bonds7

About tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166543106) has the molecular formula C38H54N4O3Si and a molecular weight of 642.96 g/mol. Its IUPAC name is tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166543106
Molecular FormulaC38H54N4O3Si
Molecular Weight642.96 g/mol
Exact Mass642.40
IUPAC Nametert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(N2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C38H54N4O3Si/c1-28-22-33(39-42(28)30-23-38(24-30)26-40(27-38)34(43)45-35(2,3)4)41-21-20-29(37(41,8)9)25-44-46(36(5,6)7,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-19,22,29-30H,20-21,23-27H2,1-9H3
InChIKeyVRAPOMIEPWZFOC-UHFFFAOYSA-N
XLogP6.95
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.96
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166543106) is tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc(N2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VRAPOMIEPWZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O3Si/c1-28-22-33(39-42(28)30-23-38(24-30)26-40(27-38)34(43)45-35(2,3)4)41-21-20-29(37(41,8)9)25-44-46(36(5,6)7,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-19,22,29-30H,20-21,23-27H2,1-9H3.
What are the key properties of tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 642.96 g/mol, XLogP of 6.95, 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-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166543106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).