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

C20H37NO6Si — CID 102071833

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(CC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO6Si/c1-13(22)11-14-16(27-28(9,10)20(5,6)7)12-15(17(23)25-8)21(14)18(24)26-19(2,3)4/h14-16H,11-12H2,1-10H3/t14?,15-,16-/m0/s1
InChIKeyMDTQJMUSJAMHKD-YVZMLIKISA-N
MW415.60 g/mol
LogP3.91
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 102071833) has the molecular formula C20H37NO6Si and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID102071833
Molecular FormulaC20H37NO6Si
Molecular Weight415.60 g/mol
Exact Mass415.24
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(CC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO6Si/c1-13(22)11-14-16(27-28(9,10)20(5,6)7)12-15(17(23)25-8)21(14)18(24)26-19(2,3)4/h14-16H,11-12H2,1-10H3/t14?,15-,16-/m0/s1
InChIKeyMDTQJMUSJAMHKD-YVZMLIKISA-N
XLogP3.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.91
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

O1-tert-butyl O2-methyl (2S,4R)-5-allyl-4-[tert-butyl(dimethyl)silyl]oxy-pyrrolidine-1,2-dicarboxylate
CID 51351576
ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 102027970
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate
CID 134951070
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 162400570
(2S,4R)-1-tert-Butyl 2-methyl 4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 10618477
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-methylbutanoyl)pyrrolidine-1,2-dicarboxylate
CID 11237354
(2S,4S)-1-tert-Butyl 2-methyl 4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 11371823
1-Tert-butyl 2-methyl 4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 14117002
1-(tert-Butyl) 2-methyl (2R,4R)-4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 14117003
1-O-tert-butyl 2-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 18660168
N-Boc-4-(t-butyldimethylsilyloxy)proline methyl ester
CID 20699035
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-3-methyl-4-oxobutyl)pyrrolidine-1-carboxylate
CID 22864765

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate (CID 102071833) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(CC(C)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is MDTQJMUSJAMHKD-YVZMLIKISA-N. The full InChI is InChI=1S/C20H37NO6Si/c1-13(22)11-14-16(27-28(9,10)20(5,6)7)12-15(17(23)25-8)21(14)18(24)26-19(2,3)4/h14-16H,11-12H2,1-10H3/t14?,15-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 415.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 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)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102071833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).