tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate

C27H35NO3Si — CID 91299586

IUPACtert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate
SMILESC#C[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO3Si/c1-8-21-19-22(20-28(21)25(29)30-26(2,3)4)31-32(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,21-22H,19-20H2,2-7H3/t21-,22+/m0/s1
InChIKeyABRLUNULLFPOFJ-FCHUYYIVSA-N
MW449.67 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate (PubChem CID 91299586) has the molecular formula C27H35NO3Si and a molecular weight of 449.67 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate
PubChem CID91299586
Molecular FormulaC27H35NO3Si
Molecular Weight449.67 g/mol
Exact Mass449.24
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate
SMILESC#C[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO3Si/c1-8-21-19-22(20-28(21)25(29)30-26(2,3)4)31-32(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,21-22H,19-20H2,2-7H3/t21-,22+/m0/s1
InChIKeyABRLUNULLFPOFJ-FCHUYYIVSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate (CID 91299586) is tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate is C#C[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate?
The InChIKey is ABRLUNULLFPOFJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H35NO3Si/c1-8-21-19-22(20-28(21)25(29)30-26(2,3)4)31-32(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,21-22H,19-20H2,2-7H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate has a molecular weight of 449.67 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91299586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).