tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate

C21H35NO3Si — CID 45037028

IUPACtert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C21H35NO3Si/c1-20(2,3)24-19(23)22-15-17(25-26(7,8)21(4,5)6)14-18(22)16-12-10-9-11-13-16/h9-13,17-18H,14-15H2,1-8H3/t17-,18-/m0/s1
InChIKeyRFWNCJXLIVDXKF-ROUUACIJSA-N
MW377.60 g/mol
LogP5.76
Rot. Bonds3

About tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate (PubChem CID 45037028) has the molecular formula C21H35NO3Si and a molecular weight of 377.60 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate
PubChem CID45037028
Molecular FormulaC21H35NO3Si
Molecular Weight377.60 g/mol
Exact Mass377.24
IUPAC Nametert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C21H35NO3Si/c1-20(2,3)24-19(23)22-15-17(25-26(7,8)21(4,5)6)14-18(22)16-12-10-9-11-13-16/h9-13,17-18H,14-15H2,1-8H3/t17-,18-/m0/s1
InChIKeyRFWNCJXLIVDXKF-ROUUACIJSA-N
XLogP5.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.76
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 (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate (CID 45037028) is tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is RFWNCJXLIVDXKF-ROUUACIJSA-N. The full InChI is InChI=1S/C21H35NO3Si/c1-20(2,3)24-19(23)22-15-17(25-26(7,8)21(4,5)6)14-18(22)16-12-10-9-11-13-16/h9-13,17-18H,14-15H2,1-8H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 377.60 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 45037028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).