tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate

C20H39NO6Si — CID 90881107

IUPACtert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(O)CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6Si/c1-13(23)15-10-14(12-26-28(8,9)20(5,6)7)17(16(24)11-22)21(15)18(25)27-19(2,3)4/h14-17,22,24H,10-12H2,1-9H3/t14-,15+,16?,17-/m0/s1
InChIKeyFZMPDZLUJBBSBN-WFVVYAPDSA-N
MW417.62 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 90881107) has the molecular formula C20H39NO6Si and a molecular weight of 417.62 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID90881107
Molecular FormulaC20H39NO6Si
Molecular Weight417.62 g/mol
Exact Mass417.25
IUPAC Nametert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(O)CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6Si/c1-13(23)15-10-14(12-26-28(8,9)20(5,6)7)17(16(24)11-22)21(15)18(25)27-19(2,3)4/h14-17,22,24H,10-12H2,1-9H3/t14-,15+,16?,17-/m0/s1
InChIKeyFZMPDZLUJBBSBN-WFVVYAPDSA-N
XLogP2.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91034299
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66733511
tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate
CID 20744575
tert-butyl (2R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 150868711
tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
CID 71503819
tert-butyl (3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11487580
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
1-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]ethanone
CID 10422566
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxypiperidine-1-carboxylate
CID 11554705
[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 69296261
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate (CID 90881107) is tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate is CC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(O)CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is FZMPDZLUJBBSBN-WFVVYAPDSA-N. The full InChI is InChI=1S/C20H39NO6Si/c1-13(23)15-10-14(12-26-28(8,9)20(5,6)7)17(16(24)11-22)21(15)18(25)27-19(2,3)4/h14-17,22,24H,10-12H2,1-9H3/t14-,15+,16?,17-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 417.62 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90881107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).