4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal

C17H23NO3Si — CID 10710616

IUPAC4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CC=O)[C@@H]1CC#CC=O
InChIInChI=1S/C17H23NO3Si/c1-17(2,3)22(4,5)18-15(11-7-9-13-20)14(16(18)21)10-6-8-12-19/h12-15H,10-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyOVELVAQERAPHCT-GJZGRUSLSA-N
MW317.46 g/mol
LogP2.00
Rot. Bonds3

About 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal

4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal (PubChem CID 10710616) has the molecular formula C17H23NO3Si and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal.

Molecular Properties

Compound Name4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal
PubChem CID10710616
Molecular FormulaC17H23NO3Si
Molecular Weight317.46 g/mol
Exact Mass317.14
IUPAC Name4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CC=O)[C@@H]1CC#CC=O
InChIInChI=1S/C17H23NO3Si/c1-17(2,3)22(4,5)18-15(11-7-9-13-20)14(16(18)21)10-6-8-12-19/h12-15H,10-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyOVELVAQERAPHCT-GJZGRUSLSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal?
The IUPAC name of 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal (CID 10710616) is 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal.
What is the SMILES notation for 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal?
The canonical SMILES for 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal is CC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CC=O)[C@@H]1CC#CC=O.
What is the InChIKey of 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal?
The InChIKey is OVELVAQERAPHCT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO3Si/c1-17(2,3)22(4,5)18-15(11-7-9-13-20)14(16(18)21)10-6-8-12-19/h12-15H,10-11H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal?
4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal has a molecular weight of 317.46 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(4-oxobut-2-ynyl)azetidin-3-yl]but-2-ynal is sourced from PubChem (CID 10710616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).