1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

C20H39NO6Si — CID 177365205

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6Si/c1-19(2,3)26-18(24)21-14(11-10-12-22)16(13-15(21)17(23)25-7)27-28(8,9)20(4,5)6/h14-16,22H,10-13H2,1-9H3/t14-,15-,16-/m0/s1
InChIKeyBVFWSODRMHZZFN-JYJNAYRXSA-N
MW417.62 g/mol
LogP3.70
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 177365205) has the molecular formula C20H39NO6Si and a molecular weight of 417.62 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID177365205
Molecular FormulaC20H39NO6Si
Molecular Weight417.62 g/mol
Exact Mass417.25
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6Si/c1-19(2,3)26-18(24)21-14(11-10-12-22)16(13-15(21)17(23)25-7)27-28(8,9)20(4,5)6/h14-16,22H,10-13H2,1-9H3/t14-,15-,16-/m0/s1
InChIKeyBVFWSODRMHZZFN-JYJNAYRXSA-N
XLogP3.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-tert-butoxycarbonyl-4-tert-butyldimethylsiloxy-2-[(R)-1-hydroxy-2-(methoxycarbonyl)ethyl]pyrrolidine
CID 10862338
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11225292
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 11314858
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 22864766
(2S,4R)-4-tert-butyldimethylsiloxy-N-tert-butoxycarbonyl-2-[(1S)-2-methoxycarbonyl-1-hydroxyethyl]pyrrolidine
CID 22864981
3-[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 22882400
4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 57021919
(2S,4R)-N-tert-Butoxycarbonyl-4-tert-butyldimethylsiloxy-2-[1-hydroxy-2-(methoxycarbonyl)ethyl]pyrrolidine
CID 57107882
1-O-tert-butyl 2-O-methyl (2S)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 57773789
1-O-tert-butyl 2-O-methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 57773793
1-O-tert-butyl 2-O-methyl (2S,4R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 57773803
1-O-tert-butyl 2-O-methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 57773820

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (CID 177365205) is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is BVFWSODRMHZZFN-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H39NO6Si/c1-19(2,3)26-18(24)21-14(11-10-12-22)16(13-15(21)17(23)25-7)27-28(8,9)20(4,5)6/h14-16,22H,10-13H2,1-9H3/t14-,15-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 417.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).