(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one

C28H49NO4Si2 — CID 70477613

IUPAC(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one
SMILESCCCC[Si](C)(C)OCC[C@@H]1/C(=C(/C)COCc2ccc(OC)cc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H49NO4Si2/c1-11-12-19-34(7,8)33-18-17-25-26(27(30)29(25)35(9,10)28(3,4)5)22(2)20-32-21-23-13-15-24(31-6)16-14-23/h13-16,25H,11-12,17-21H2,1-10H3/b26-22+/t25-/m1/s1
InChIKeyKLUAKKFSTMTDRD-HRNPCJQISA-N
MW519.88 g/mol
LogP7.16
Rot. Bonds13

About (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one

(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one (PubChem CID 70477613) has the molecular formula C28H49NO4Si2 and a molecular weight of 519.88 g/mol. Its IUPAC name is (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one.

Molecular Properties

Compound Name(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one
PubChem CID70477613
Molecular FormulaC28H49NO4Si2
Molecular Weight519.88 g/mol
Exact Mass519.32
IUPAC Name(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one
SMILESCCCC[Si](C)(C)OCC[C@@H]1/C(=C(/C)COCc2ccc(OC)cc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H49NO4Si2/c1-11-12-19-34(7,8)33-18-17-25-26(27(30)29(25)35(9,10)28(3,4)5)22(2)20-32-21-23-13-15-24(31-6)16-14-23/h13-16,25H,11-12,17-21H2,1-10H3/b26-22+/t25-/m1/s1
InChIKeyKLUAKKFSTMTDRD-HRNPCJQISA-N
XLogP7.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
The IUPAC name of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one (CID 70477613) is (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one.
What is the SMILES notation for (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
The canonical SMILES for (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one is CCCC[Si](C)(C)OCC[C@@H]1/C(=C(/C)COCc2ccc(OC)cc2)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
The InChIKey is KLUAKKFSTMTDRD-HRNPCJQISA-N. The full InChI is InChI=1S/C28H49NO4Si2/c1-11-12-19-34(7,8)33-18-17-25-26(27(30)29(25)35(9,10)28(3,4)5)22(2)20-32-21-23-13-15-24(31-6)16-14-23/h13-16,25H,11-12,17-21H2,1-10H3/b26-22+/t25-/m1/s1.
What are the key properties of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one has a molecular weight of 519.88 g/mol, XLogP of 7.16, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one is sourced from PubChem (CID 70477613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).