tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate

C28H39NO5Si — CID 131726275

IUPACtert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](CO[SiH3])(C(C)(C)C)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H39NO5Si/c1-20(30)33-23-18-29(24(31)34-26(5,6)7)27(19-32-35,25(2,3)4)28(23,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23H,18-19H2,1-7,35H3/t23-,27+/m1/s1
InChIKeyDXEMACQERGKBPT-KCWPFWIISA-N
MW497.71 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 131726275) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID131726275
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Nametert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](CO[SiH3])(C(C)(C)C)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H39NO5Si/c1-20(30)33-23-18-29(24(31)34-26(5,6)7)27(19-32-35,25(2,3)4)28(23,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23H,18-19H2,1-7,35H3/t23-,27+/m1/s1
InChIKeyDXEMACQERGKBPT-KCWPFWIISA-N
XLogP4.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.24
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,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 173161734
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
CID 102537824
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
tert-butyl 2,3-dicyclopropyl-2-phenylpiperazine-1-carboxylate
CID 175286525
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate (CID 131726275) is tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](CO[SiH3])(C(C)(C)C)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DXEMACQERGKBPT-KCWPFWIISA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-20(30)33-23-18-29(24(31)34-26(5,6)7)27(19-32-35,25(2,3)4)28(23,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23H,18-19H2,1-7,35H3/t23-,27+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 497.71 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 131726275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).