1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate

C28H52N2O10Si — CID 159074162

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5Si.C11H19NO5/c1-16(2,3)22-15(20)18-11-10-12(13(18)14(19)21-7)23-24(8,9)17(4,5)6;1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h12-13H,10-11H2,1-9H3;7-8,13H,5-6H2,1-4H3/t12-,13-;7-,8-/m00/s1
InChIKeyKAARFSAMWDQQAF-OKUDJXLHSA-N
MW604.81 g/mol
LogP4.09
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 159074162) has the molecular formula C28H52N2O10Si and a molecular weight of 604.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID159074162
Molecular FormulaC28H52N2O10Si
Molecular Weight604.81 g/mol
Exact Mass604.34
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5Si.C11H19NO5/c1-16(2,3)22-15(20)18-11-10-12(13(18)14(19)21-7)23-24(8,9)17(4,5)6;1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h12-13H,10-11H2,1-9H3;7-8,13H,5-6H2,1-4H3/t12-,13-;7-,8-/m00/s1
InChIKeyKAARFSAMWDQQAF-OKUDJXLHSA-N
XLogP4.09
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54215964
tert-butyl (2S,3R)-2-(tert-butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 22872710
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 16732142
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178119932
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
tert-butyl (2R,3R)-2-(azidomethyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 129011342
tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57194245
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate (CID 159074162) is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is KAARFSAMWDQQAF-OKUDJXLHSA-N. The full InChI is InChI=1S/C17H33NO5Si.C11H19NO5/c1-16(2,3)22-15(20)18-11-10-12(13(18)14(19)21-7)23-24(8,9)17(4,5)6;1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h12-13H,10-11H2,1-9H3;7-8,13H,5-6H2,1-4H3/t12-,13-;7-,8-/m00/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 604.81 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 159074162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).