(3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one

C23H36F2N2O2Si — CID 66865364

IUPAC(3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one
SMILESC=CCN1C(=O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)N(C)C[C@@]1(C)c1cc(F)cc(F)c1
InChIInChI=1S/C23H36F2N2O2Si/c1-10-11-27-20(28)23(6,16-29-30(8,9)21(2,3)4)26(7)15-22(27,5)17-12-18(24)14-19(25)13-17/h10,12-14H,1,11,15-16H2,2-9H3/t22-,23+/m0/s1
InChIKeyVDLUKOKHNGZXCE-XZOQPEGZSA-N
MW438.64 g/mol
LogP4.92
Rot. Bonds6

About (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one

(3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one (PubChem CID 66865364) has the molecular formula C23H36F2N2O2Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one.

Molecular Properties

Compound Name(3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one
PubChem CID66865364
Molecular FormulaC23H36F2N2O2Si
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Name(3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one
SMILESC=CCN1C(=O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)N(C)C[C@@]1(C)c1cc(F)cc(F)c1
InChIInChI=1S/C23H36F2N2O2Si/c1-10-11-27-20(28)23(6,16-29-30(8,9)21(2,3)4)26(7)15-22(27,5)17-12-18(24)14-19(25)13-17/h10,12-14H,1,11,15-16H2,2-9H3/t22-,23+/m0/s1
InChIKeyVDLUKOKHNGZXCE-XZOQPEGZSA-N
XLogP4.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one?
The IUPAC name of (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one (CID 66865364) is (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one.
What is the SMILES notation for (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one?
The canonical SMILES for (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one is C=CCN1C(=O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)N(C)C[C@@]1(C)c1cc(F)cc(F)c1.
What is the InChIKey of (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one?
The InChIKey is VDLUKOKHNGZXCE-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H36F2N2O2Si/c1-10-11-27-20(28)23(6,16-29-30(8,9)21(2,3)4)26(7)15-22(27,5)17-12-18(24)14-19(25)13-17/h10,12-14H,1,11,15-16H2,2-9H3/t22-,23+/m0/s1.
What are the key properties of (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one?
(3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one has a molecular weight of 438.64 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3,5-difluorophenyl)-3,4,6-trimethyl-1-prop-2-enylpiperazin-2-one is sourced from PubChem (CID 66865364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).