benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C21H33NO5Si — CID 56624892

IUPACbenzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO5Si/c1-16(23)25-15-18-12-19(27-28(5,6)21(2,3)4)13-22(18)20(24)26-14-17-10-8-7-9-11-17/h7-11,18-19H,12-15H2,1-6H3/t18-,19+/m0/s1
InChIKeyRKVWQQDKFNMPFA-RBUKOAKNSA-N
MW407.58 g/mol
LogP4.35
Rot. Bonds6

About benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 56624892) has the molecular formula C21H33NO5Si and a molecular weight of 407.58 g/mol. Its IUPAC name is benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID56624892
Molecular FormulaC21H33NO5Si
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Namebenzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO5Si/c1-16(23)25-15-18-12-19(27-28(5,6)21(2,3)4)13-22(18)20(24)26-14-17-10-8-7-9-11-17/h7-11,18-19H,12-15H2,1-6H3/t18-,19+/m0/s1
InChIKeyRKVWQQDKFNMPFA-RBUKOAKNSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 56624892) is benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(=O)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is RKVWQQDKFNMPFA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H33NO5Si/c1-16(23)25-15-18-12-19(27-28(5,6)21(2,3)4)13-22(18)20(24)26-14-17-10-8-7-9-11-17/h7-11,18-19H,12-15H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 407.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-(acetyloxymethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 56624892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).