[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate

C27H47NO5Si2 — CID 78324354

IUPAC[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C27H47NO5Si2/c1-19(21-16-14-13-15-17-21)28-22(18-31-20(2)29)23(32-34(9,10)26(3,4)5)24(25(28)30)33-35(11,12)27(6,7)8/h13-17,19,22-24H,18H2,1-12H3/t19-,22+,23+,24-/m1/s1
InChIKeyUNCUCUBVVCZDSR-QLBRKBSLSA-N
MW521.85 g/mol
LogP6.30
Rot. Bonds8

About [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate

[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 78324354) has the molecular formula C27H47NO5Si2 and a molecular weight of 521.85 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
PubChem CID78324354
Molecular FormulaC27H47NO5Si2
Molecular Weight521.85 g/mol
Exact Mass521.30
IUPAC Name[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C27H47NO5Si2/c1-19(21-16-14-13-15-17-21)28-22(18-31-20(2)29)23(32-34(9,10)26(3,4)5)24(25(28)30)33-35(11,12)27(6,7)8/h13-17,19,22-24H,18H2,1-12H3/t19-,22+,23+,24-/m1/s1
InChIKeyUNCUCUBVVCZDSR-QLBRKBSLSA-N
XLogP6.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 72713131
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 166561096
[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 23247563
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 10781924
[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] 2-methylpropanoate
CID 67705047
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 10597583

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate (CID 78324354) is [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1[C@H](C)c1ccccc1.
What is the InChIKey of [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is UNCUCUBVVCZDSR-QLBRKBSLSA-N. The full InChI is InChI=1S/C27H47NO5Si2/c1-19(21-16-14-13-15-17-21)28-22(18-31-20(2)29)23(32-34(9,10)26(3,4)5)24(25(28)30)33-35(11,12)27(6,7)8/h13-17,19,22-24H,18H2,1-12H3/t19-,22+,23+,24-/m1/s1.
What are the key properties of [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 521.85 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 78324354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).