(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one

C15H27NO2Si — CID 134904739

IUPAC(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one
SMILESC#CC(C)[C@H]1NC(=O)[C@@H]1C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H27NO2Si/c1-9-10(2)13-12(14(17)16-13)11(3)18-19(7,8)15(4,5)6/h1,10-13H,2-8H3,(H,16,17)/t10?,11?,12-,13-/m1/s1
InChIKeyOQBKIRSVOMTMEO-FIYWTHMPSA-N
MW281.47 g/mol
LogP2.78
Rot. Bonds4

About (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one

(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one (PubChem CID 134904739) has the molecular formula C15H27NO2Si and a molecular weight of 281.47 g/mol. Its IUPAC name is (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one
PubChem CID134904739
Molecular FormulaC15H27NO2Si
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one
SMILESC#CC(C)[C@H]1NC(=O)[C@@H]1C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H27NO2Si/c1-9-10(2)13-12(14(17)16-13)11(3)18-19(7,8)15(4,5)6/h1,10-13H,2-8H3,(H,16,17)/t10?,11?,12-,13-/m1/s1
InChIKeyOQBKIRSVOMTMEO-FIYWTHMPSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one?
The IUPAC name of (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one (CID 134904739) is (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one is C#CC(C)[C@H]1NC(=O)[C@@H]1C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one?
The InChIKey is OQBKIRSVOMTMEO-FIYWTHMPSA-N. The full InChI is InChI=1S/C15H27NO2Si/c1-9-10(2)13-12(14(17)16-13)11(3)18-19(7,8)15(4,5)6/h1,10-13H,2-8H3,(H,16,17)/t10?,11?,12-,13-/m1/s1.
What are the key properties of (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one?
(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one has a molecular weight of 281.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-but-3-yn-2-ylazetidin-2-one is sourced from PubChem (CID 134904739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).