prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate

C21H33NO7SSi — CID 11317407

IUPACprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)C1CCCO1
InChIInChI=1S/C21H33NO7SSi/c1-8-11-28-19(25)17(24)22-16(23)15(13(2)29-31(6,7)21(3,4)5)18(22)30-20(26)14-10-9-12-27-14/h8,13-15,18H,1,9-12H2,2-7H3/t13-,14?,15+,18-/m1/s1
InChIKeyWZUMZXAKQCQYFR-NYELBAIQSA-N
MW471.65 g/mol
LogP2.88
Rot. Bonds7

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate (PubChem CID 11317407) has the molecular formula C21H33NO7SSi and a molecular weight of 471.65 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
PubChem CID11317407
Molecular FormulaC21H33NO7SSi
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)C1CCCO1
InChIInChI=1S/C21H33NO7SSi/c1-8-11-28-19(25)17(24)22-16(23)15(13(2)29-31(6,7)21(3,4)5)18(22)30-20(26)14-10-9-12-27-14/h8,13-15,18H,1,9-12H2,2-7H3/t13-,14?,15+,18-/m1/s1
InChIKeyWZUMZXAKQCQYFR-NYELBAIQSA-N
XLogP2.88
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate (CID 11317407) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)C1CCCO1.
What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate?
The InChIKey is WZUMZXAKQCQYFR-NYELBAIQSA-N. The full InChI is InChI=1S/C21H33NO7SSi/c1-8-11-28-19(25)17(24)22-16(23)15(13(2)29-31(6,7)21(3,4)5)18(22)30-20(26)14-10-9-12-27-14/h8,13-15,18H,1,9-12H2,2-7H3/t13-,14?,15+,18-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate?
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate has a molecular weight of 471.65 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 11317407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).