tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate

C27H39NO3Si — CID 172577632

IUPACtert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39NO3Si/c1-8-23-24(19-20-28(23)25(29)30-26(2,3)4)31-32(27(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24H,8,19-20H2,1-7H3/t23-,24+/m1/s1
InChIKeyAHHYYTDACNUBTL-RPWUZVMVSA-N
MW453.70 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate (PubChem CID 172577632) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate
PubChem CID172577632
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Nametert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39NO3Si/c1-8-23-24(19-20-28(23)25(29)30-26(2,3)4)31-32(27(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24H,8,19-20H2,1-7H3/t23-,24+/m1/s1
InChIKeyAHHYYTDACNUBTL-RPWUZVMVSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate (CID 172577632) is tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is AHHYYTDACNUBTL-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-8-23-24(19-20-28(23)25(29)30-26(2,3)4)31-32(27(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24H,8,19-20H2,1-7H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 453.70 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 172577632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).