(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C32H51NO5Si2 — CID 134850811

IUPAC(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(O)C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C32H51NO5Si2/c1-31(2,3)39(8,9)37-28-26(21-27(34)24-17-19-25(36-7)20-18-24)33(22-23-15-13-12-14-16-23)30(35)29(28)38-40(10,11)32(4,5)6/h12-20,26-29,34H,21-22H2,1-11H3/t26-,27?,28+,29-/m1/s1
InChIKeyHCXJWZHYEKDTDB-IGDXEPPTSA-N
MW585.93 g/mol
LogP7.31
Rot. Bonds10

About (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 134850811) has the molecular formula C32H51NO5Si2 and a molecular weight of 585.93 g/mol. Its IUPAC name is (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID134850811
Molecular FormulaC32H51NO5Si2
Molecular Weight585.93 g/mol
Exact Mass585.33
IUPAC Name(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(O)C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C32H51NO5Si2/c1-31(2,3)39(8,9)37-28-26(21-27(34)24-17-19-25(36-7)20-18-24)33(22-23-15-13-12-14-16-23)30(35)29(28)38-40(10,11)32(4,5)6/h12-20,26-29,34H,21-22H2,1-11H3/t26-,27?,28+,29-/m1/s1
InChIKeyHCXJWZHYEKDTDB-IGDXEPPTSA-N
XLogP7.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.93
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(4R)-4-benzyl-3-[(2R,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 11215549
(4R,5S)-3-[(2R,3S,4S,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-3-iodo-2-methylprop-2-enyl]-8-[(4-methoxyphenyl)methoxy]-2,5,7-trimethyl-3-triethylsilyloxyoctanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11286053
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one
CID 101386006
(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046796
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-6-(4-methoxyphenyl)-5-methyl-1,3-oxazinane-2,4-dione
CID 102046800
(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one
CID 134841539
(4S)-1-benzyl-4,5-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850382
(3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850660
(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134850812
[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate
CID 134850813
(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134864519

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 134850811) is (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(C(O)C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is HCXJWZHYEKDTDB-IGDXEPPTSA-N. The full InChI is InChI=1S/C32H51NO5Si2/c1-31(2,3)39(8,9)37-28-26(21-27(34)24-17-19-25(36-7)20-18-24)33(22-23-15-13-12-14-16-23)30(35)29(28)38-40(10,11)32(4,5)6/h12-20,26-29,34H,21-22H2,1-11H3/t26-,27?,28+,29-/m1/s1.
What are the key properties of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 585.93 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 134850811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).