benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate

C31H32F3NO6Si — CID 101229168

IUPACbenzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)N1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F3NO6Si/c1-30(2,3)42(24-15-9-5-10-16-24,25-17-11-6-12-18-25)40-21-23-19-26(41-28(37)31(32,33)34)27(36)35(23)29(38)39-20-22-13-7-4-8-14-22/h4-18,23,26H,19-21H2,1-3H3/t23-,26-/m0/s1
InChIKeyQWNRLQPYIBULMF-OZXSUGGESA-N
MW599.68 g/mol
LogP4.97
Rot. Bonds8

About benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate

benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate (PubChem CID 101229168) has the molecular formula C31H32F3NO6Si and a molecular weight of 599.68 g/mol. Its IUPAC name is benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
PubChem CID101229168
Molecular FormulaC31H32F3NO6Si
Molecular Weight599.68 g/mol
Exact Mass599.20
IUPAC Namebenzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)N1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F3NO6Si/c1-30(2,3)42(24-15-9-5-10-16-24,25-17-11-6-12-18-25)40-21-23-19-26(41-28(37)31(32,33)34)27(36)35(23)29(38)39-20-22-13-7-4-8-14-22/h4-18,23,26H,19-21H2,1-3H3/t23-,26-/m0/s1
InChIKeyQWNRLQPYIBULMF-OZXSUGGESA-N
XLogP4.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11519560
1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
tert-butyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
CID 11061202
tert-butyl-[[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]tin
CID 141457227
benzyl N-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 58777440
benzyl N-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 68527039
benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate
CID 10556664
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate (CID 101229168) is benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate is CC(C)(C)[Si](OC[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)N1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
The InChIKey is QWNRLQPYIBULMF-OZXSUGGESA-N. The full InChI is InChI=1S/C31H32F3NO6Si/c1-30(2,3)42(24-15-9-5-10-16-24,25-17-11-6-12-18-25)40-21-23-19-26(41-28(37)31(32,33)34)27(36)35(23)29(38)39-20-22-13-7-4-8-14-22/h4-18,23,26H,19-21H2,1-3H3/t23-,26-/m0/s1.
What are the key properties of benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 101229168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).