(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one

C23H35NO3Si — CID 101437022

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one
SMILESCC#CC(COCc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO3Si/c1-8-12-19(16-26-15-18-13-10-9-11-14-18)21-20(22(25)24-21)17(2)27-28(6,7)23(3,4)5/h9-11,13-14,17,19-21H,15-16H2,1-7H3,(H,24,25)/t17-,19?,20-,21-/m1/s1
InChIKeyVCUKFYKVRREUQU-ZZBWNSIASA-N
MW401.62 g/mol
LogP4.37
Rot. Bonds8

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one (PubChem CID 101437022) has the molecular formula C23H35NO3Si and a molecular weight of 401.62 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one
PubChem CID101437022
Molecular FormulaC23H35NO3Si
Molecular Weight401.62 g/mol
Exact Mass401.24
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one
SMILESCC#CC(COCc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO3Si/c1-8-12-19(16-26-15-18-13-10-9-11-14-18)21-20(22(25)24-21)17(2)27-28(6,7)23(3,4)5/h9-11,13-14,17,19-21H,15-16H2,1-7H3,(H,24,25)/t17-,19?,20-,21-/m1/s1
InChIKeyVCUKFYKVRREUQU-ZZBWNSIASA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R)-4-benzylselanyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 11165439
phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
CID 57126235
N-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-N-phenylmethoxybenzamide
CID 127034444
[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
CID 70457954
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpent-1-yn-3-yl)azetidin-2-one
CID 101437016
(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one
CID 54544109
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid
CID 139631668
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(1,2-oxazol-3-yl)propan-2-yl]azetidin-2-one
CID 142637293
4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
CID 11069440
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one (CID 101437022) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one is CC#CC(COCc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one?
The InChIKey is VCUKFYKVRREUQU-ZZBWNSIASA-N. The full InChI is InChI=1S/C23H35NO3Si/c1-8-12-19(16-26-15-18-13-10-9-11-14-18)21-20(22(25)24-21)17(2)27-28(6,7)23(3,4)5/h9-11,13-14,17,19-21H,15-16H2,1-7H3,(H,24,25)/t17-,19?,20-,21-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one has a molecular weight of 401.62 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one is sourced from PubChem (CID 101437022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).