(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one

C20H29NO2Si — CID 135078685

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC#Cc1ccccc1
InChIInChI=1S/C20H29NO2Si/c1-15(23-24(5,6)20(2,3)4)18-17(21-19(18)22)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,14H2,1-6H3,(H,21,22)/t15-,17-,18-/m1/s1
InChIKeyVGRDFLKDXYGINB-KBAYOESNSA-N
MW343.54 g/mol
LogP3.95
Rot. Bonds4

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one (PubChem CID 135078685) has the molecular formula C20H29NO2Si and a molecular weight of 343.54 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one
PubChem CID135078685
Molecular FormulaC20H29NO2Si
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC#Cc1ccccc1
InChIInChI=1S/C20H29NO2Si/c1-15(23-24(5,6)20(2,3)4)18-17(21-19(18)22)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,14H2,1-6H3,(H,21,22)/t15-,17-,18-/m1/s1
InChIKeyVGRDFLKDXYGINB-KBAYOESNSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.95
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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one (CID 135078685) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC#Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one?
The InChIKey is VGRDFLKDXYGINB-KBAYOESNSA-N. The full InChI is InChI=1S/C20H29NO2Si/c1-15(23-24(5,6)20(2,3)4)18-17(21-19(18)22)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,14H2,1-6H3,(H,21,22)/t15-,17-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one has a molecular weight of 343.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-phenylprop-2-ynyl)azetidin-2-one is sourced from PubChem (CID 135078685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).