(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one

C24H40N2O2Si — CID 11538939

IUPAC(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one
SMILESC=CC[C@H]1N[C@H](C(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H40N2O2Si/c1-9-13-20-23(27)26(16-19-14-11-10-12-15-19)21(22(25-20)18(2)3)17-28-29(7,8)24(4,5)6/h9-12,14-15,18,20-22,25H,1,13,16-17H2,2-8H3/t20-,21-,22-/m1/s1
InChIKeyOPADBYHUVMVMGH-YPAWHYETSA-N
MW416.68 g/mol
LogP4.98
Rot. Bonds8

About (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one

(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one (PubChem CID 11538939) has the molecular formula C24H40N2O2Si and a molecular weight of 416.68 g/mol. Its IUPAC name is (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one.

Molecular Properties

Compound Name(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one
PubChem CID11538939
Molecular FormulaC24H40N2O2Si
Molecular Weight416.68 g/mol
Exact Mass416.29
IUPAC Name(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one
SMILESC=CC[C@H]1N[C@H](C(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H40N2O2Si/c1-9-13-20-23(27)26(16-19-14-11-10-12-15-19)21(22(25-20)18(2)3)17-28-29(7,8)24(4,5)6/h9-12,14-15,18,20-22,25H,1,13,16-17H2,2-8H3/t20-,21-,22-/m1/s1
InChIKeyOPADBYHUVMVMGH-YPAWHYETSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933
(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione
CID 101423722
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
(4S,5S)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 15038414
(4S,5S)-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15408396
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
1,4-dibenzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazin-2-one
CID 123771378
tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
[(2R,3R)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 23243951
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425
(3S)-3-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-2,5-dione
CID 10617741
(4S,5S)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-1,3-oxazolidin-2-one
CID 15441175

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one?
The IUPAC name of (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one (CID 11538939) is (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one.
What is the SMILES notation for (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one?
The canonical SMILES for (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one is C=CC[C@H]1N[C@H](C(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one?
The InChIKey is OPADBYHUVMVMGH-YPAWHYETSA-N. The full InChI is InChI=1S/C24H40N2O2Si/c1-9-13-20-23(27)26(16-19-14-11-10-12-15-19)21(22(25-20)18(2)3)17-28-29(7,8)24(4,5)6/h9-12,14-15,18,20-22,25H,1,13,16-17H2,2-8H3/t20-,21-,22-/m1/s1.
What are the key properties of (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one?
(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one has a molecular weight of 416.68 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one is sourced from PubChem (CID 11538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).