(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one

C22H29NO2Si — CID 102414598

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
SMILESC#CCN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C22H29NO2Si/c1-8-16-23-19(15-14-18-12-10-9-11-13-18)20(21(23)24)17(2)25-26(6,7)22(3,4)5/h1,9-13,17,19-20H,16H2,2-7H3/t17-,19-,20-/m1/s1
InChIKeyKCKIVMSCYROQFN-MISYRCLQSA-N
MW367.57 g/mol
LogP3.91
Rot. Bonds4

About (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one (PubChem CID 102414598) has the molecular formula C22H29NO2Si and a molecular weight of 367.57 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
PubChem CID102414598
Molecular FormulaC22H29NO2Si
Molecular Weight367.57 g/mol
Exact Mass367.20
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
SMILESC#CCN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C22H29NO2Si/c1-8-16-23-19(15-14-18-12-10-9-11-13-18)20(21(23)24)17(2)25-26(6,7)22(3,4)5/h1,9-13,17,19-20H,16H2,2-7H3/t17-,19-,20-/m1/s1
InChIKeyKCKIVMSCYROQFN-MISYRCLQSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
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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Related Compounds

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethynyl-1-prop-2-ynylazetidin-2-one
CID 102414596
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
[(2R,3R)-2-benzoyloxy-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]methyl benzoate
CID 67850594
methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate
CID 11408481
(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid
CID 88602643
(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one
CID 54544109
tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate
CID 88680028
(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
CID 11211631
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 76501200
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
(4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 131719087

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one (CID 102414598) is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one is C#CCN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1C#Cc1ccccc1.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one?
The InChIKey is KCKIVMSCYROQFN-MISYRCLQSA-N. The full InChI is InChI=1S/C22H29NO2Si/c1-8-16-23-19(15-14-18-12-10-9-11-13-18)20(21(23)24)17(2)25-26(6,7)22(3,4)5/h1,9-13,17,19-20H,16H2,2-7H3/t17-,19-,20-/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one has a molecular weight of 367.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one is sourced from PubChem (CID 102414598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).