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

C22H37NO3Si — CID 58641223

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)c1ccccc1
InChIInChI=1S/C22H37NO3Si/c1-20(2,3)25-19(24)23-16-18(26-27(8,9)21(4,5)6)15-22(23,7)17-13-11-10-12-14-17/h10-14,18H,15-16H2,1-9H3/t18-,22+/m1/s1
InChIKeyJUHRXTRJDGRCED-GCJKJVERSA-N
MW391.63 g/mol
LogP5.93
Rot. Bonds3

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

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate (PubChem CID 58641223) has the molecular formula C22H37NO3Si and a molecular weight of 391.63 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate
PubChem CID58641223
Molecular FormulaC22H37NO3Si
Molecular Weight391.63 g/mol
Exact Mass391.25
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)c1ccccc1
InChIInChI=1S/C22H37NO3Si/c1-20(2,3)25-19(24)23-16-18(26-27(8,9)21(4,5)6)15-22(23,7)17-13-11-10-12-14-17/h10-14,18H,15-16H2,1-9H3/t18-,22+/m1/s1
InChIKeyJUHRXTRJDGRCED-GCJKJVERSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
2-Methyl-3-(r)-((tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664067
3-(r)-((Tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664105
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
CID 21193120
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 21912714
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
CID 57634016
3-[(3-Fluorophenyl)methyl]-5-hexyl-1,3-oxazolidin-2-one
CID 59580183
3-[(2-Fluorophenyl)methyl]-5-hexyl-1,3-oxazolidin-2-one
CID 59580187
3-[(4-Fluorophenyl)methyl]-5-hexyl-1,3-oxazolidin-2-one
CID 59580216
(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 66688414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate (CID 58641223) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is JUHRXTRJDGRCED-GCJKJVERSA-N. The full InChI is InChI=1S/C22H37NO3Si/c1-20(2,3)25-19(24)23-16-18(26-27(8,9)21(4,5)6)15-22(23,7)17-13-11-10-12-14-17/h10-14,18H,15-16H2,1-9H3/t18-,22+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 391.63 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58641223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).