(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate

C23H34N2O6SSi — CID 70432506

IUPAC(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
SMILESC=CCS[C@@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N2O6SSi/c1-7-14-32-22-19(12-13-31-33(5,6)23(2,3)4)21(27)24(22)15-20(26)30-16-17-8-10-18(11-9-17)25(28)29/h7-11,19,22H,1,12-16H2,2-6H3/t19-,22+/m0/s1
InChIKeyMZDUVLRZXORSPW-SIKLNZKXSA-N
MW494.69 g/mol
LogP4.75
Rot. Bonds12

About (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate

(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate (PubChem CID 70432506) has the molecular formula C23H34N2O6SSi and a molecular weight of 494.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
PubChem CID70432506
Molecular FormulaC23H34N2O6SSi
Molecular Weight494.69 g/mol
Exact Mass494.19
IUPAC Name(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
SMILESC=CCS[C@@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N2O6SSi/c1-7-14-32-22-19(12-13-31-33(5,6)23(2,3)4)21(27)24(22)15-20(26)30-16-17-8-10-18(11-9-17)25(28)29/h7-11,19,22H,1,12-16H2,2-6H3/t19-,22+/m0/s1
InChIKeyMZDUVLRZXORSPW-SIKLNZKXSA-N
XLogP4.75
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-formyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18607660
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate
CID 70535346
3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid
CID 70436413
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 57282690
S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
CID 173407322
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate
CID 88650534
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate (CID 70432506) is (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate is C=CCS[C@@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate?
The InChIKey is MZDUVLRZXORSPW-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H34N2O6SSi/c1-7-14-32-22-19(12-13-31-33(5,6)23(2,3)4)21(27)24(22)15-20(26)30-16-17-8-10-18(11-9-17)25(28)29/h7-11,19,22H,1,12-16H2,2-6H3/t19-,22+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate?
(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate has a molecular weight of 494.69 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate is sourced from PubChem (CID 70432506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).