(3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one

C30H46BrNO3Si2 — CID 23726865

IUPAC(3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]1(Br)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC1=O
InChIInChI=1S/C30H46BrNO3Si2/c1-28(2,3)36(7,8)34-21-15-20-30(31)22-24(32-27(30)33)23-35-37(29(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24H,15,20-23H2,1-8H3,(H,32,33)/t24-,30-/m0/s1
InChIKeyFIXJUARMWSJIHF-NGQVCNFZSA-N
MW604.78 g/mol
LogP6.39
Rot. Bonds10

About (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one

(3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one (PubChem CID 23726865) has the molecular formula C30H46BrNO3Si2 and a molecular weight of 604.78 g/mol. Its IUPAC name is (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
PubChem CID23726865
Molecular FormulaC30H46BrNO3Si2
Molecular Weight604.78 g/mol
Exact Mass603.22
IUPAC Name(3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]1(Br)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC1=O
InChIInChI=1S/C30H46BrNO3Si2/c1-28(2,3)36(7,8)34-21-15-20-30(31)22-24(32-27(30)33)23-35-37(29(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24H,15,20-23H2,1-8H3,(H,32,33)/t24-,30-/m0/s1
InChIKeyFIXJUARMWSJIHF-NGQVCNFZSA-N
XLogP6.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylpyrrolidin-2-one
CID 91799042
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
tert-butyl-[3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propoxy]-diphenylsilane
CID 102246866
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10907211
tert-butyl-[[(3R)-morpholin-3-yl]methoxy]-diphenylsilane;hydrochloride
CID 131732786
(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
CID 50915521
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methylmorpholin-3-one
CID 131747383
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390
(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11167187
(4S,5R)-5-[12-[tert-butyl(diphenyl)silyl]oxydodecyl]-4-methyl-1,3-oxazolidin-2-one
CID 162511254

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one (CID 23726865) is (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)OCCC[C@]1(Br)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC1=O.
What is the InChIKey of (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one?
The InChIKey is FIXJUARMWSJIHF-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H46BrNO3Si2/c1-28(2,3)36(7,8)34-21-15-20-30(31)22-24(32-27(30)33)23-35-37(29(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24H,15,20-23H2,1-8H3,(H,32,33)/t24-,30-/m0/s1.
What are the key properties of (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one?
(3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one has a molecular weight of 604.78 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 23726865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).