benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate

C25H42N2O4Si — CID 139743870

IUPACbenzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)N1CC[C@@H]([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C25H42N2O4Si/c1-24(2,3)27-15-14-22(30-27)21-16-20(31-32(7,8)25(4,5)6)17-26(21)23(28)29-18-19-12-10-9-11-13-19/h9-13,20-22H,14-18H2,1-8H3/t20-,21+,22+/m1/s1
InChIKeyUTCBPFIBEXVFPC-FSSWDIPSSA-N
MW462.71 g/mol
LogP5.59
Rot. Bonds5

About benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 139743870) has the molecular formula C25H42N2O4Si and a molecular weight of 462.71 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
PubChem CID139743870
Molecular FormulaC25H42N2O4Si
Molecular Weight462.71 g/mol
Exact Mass462.29
IUPAC Namebenzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)N1CC[C@@H]([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C25H42N2O4Si/c1-24(2,3)27-15-14-22(30-27)21-16-20(31-32(7,8)25(4,5)6)17-26(21)23(28)29-18-19-12-10-9-11-13-19/h9-13,20-22H,14-18H2,1-8H3/t20-,21+,22+/m1/s1
InChIKeyUTCBPFIBEXVFPC-FSSWDIPSSA-N
XLogP5.59
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743879
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
CID 15671515
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate (CID 139743870) is benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)N1CC[C@@H]([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is UTCBPFIBEXVFPC-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H42N2O4Si/c1-24(2,3)27-15-14-22(30-27)21-16-20(31-32(7,8)25(4,5)6)17-26(21)23(28)29-18-19-12-10-9-11-13-19/h9-13,20-22H,14-18H2,1-8H3/t20-,21+,22+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 462.71 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139743870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).