3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate

C22H33NO6Si — CID 10410733

IUPAC3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)N1C(=O)C(C(=O)OCc2ccccc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO6Si/c1-7-27-21(26)23-17(15-29-30(5,6)22(2,3)4)13-18(19(23)24)20(25)28-14-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18?/m0/s1
InChIKeyXAGQVEIJKILQQN-ZENAZSQFSA-N
MW435.59 g/mol
LogP4.13
Rot. Bonds7

About 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate

3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 10410733) has the molecular formula C22H33NO6Si and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
PubChem CID10410733
Molecular FormulaC22H33NO6Si
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)N1C(=O)C(C(=O)OCc2ccccc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO6Si/c1-7-27-21(26)23-17(15-29-30(5,6)22(2,3)4)13-18(19(23)24)20(25)28-14-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18?/m0/s1
InChIKeyXAGQVEIJKILQQN-ZENAZSQFSA-N
XLogP4.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxylate
CID 10839455
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
CID 101229168
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-6-[3-tri(propan-2-yl)silyloxypropyl]-2,3-dihydropyridine-1-carboxylate
CID 46894526
dibenzyl 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]piperidine-1,3-dicarboxylate
CID 177236675
ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10521786
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11846416
benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
CID 11178555

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate (CID 10410733) is 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate is CCOC(=O)N1C(=O)C(C(=O)OCc2ccccc2)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is XAGQVEIJKILQQN-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H33NO6Si/c1-7-27-21(26)23-17(15-29-30(5,6)22(2,3)4)13-18(19(23)24)20(25)28-14-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18?/m0/s1.
What are the key properties of 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate?
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 435.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 10410733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).