(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

C22H30N2O7SSi — CID 18607660

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C=O)S[C@H]12
InChIInChI=1S/C22H30N2O7SSi/c1-22(2,3)33(4,5)31-11-10-16-19(26)23-18(17(12-25)32-20(16)23)21(27)30-13-14-6-8-15(9-7-14)24(28)29/h6-9,12,16-18,20H,10-11,13H2,1-5H3/t16-,17?,18?,20+/m0/s1
InChIKeyYSKNTFACHPOAHK-USWSCHJFSA-N
MW494.64 g/mol
LogP3.52
Rot. Bonds9

About (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

(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 (PubChem CID 18607660) has the molecular formula C22H30N2O7SSi and a molecular weight of 494.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18607660
Molecular FormulaC22H30N2O7SSi
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C=O)S[C@H]12
InChIInChI=1S/C22H30N2O7SSi/c1-22(2,3)33(4,5)31-11-10-16-19(26)23-18(17(12-25)32-20(16)23)21(27)30-13-14-6-8-15(9-7-14)24(28)29/h6-9,12,16-18,20H,10-11,13H2,1-5H3/t16-,17?,18?,20+/m0/s1
InChIKeyYSKNTFACHPOAHK-USWSCHJFSA-N
XLogP3.52
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
CID 70432506
(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10790235
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
[(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
(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70533546
(4-nitrophenyl)methyl 6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525762
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)OCC[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C=O)S[C@H]12.
What is the InChIKey of (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?
The InChIKey is YSKNTFACHPOAHK-USWSCHJFSA-N. The full InChI is InChI=1S/C22H30N2O7SSi/c1-22(2,3)33(4,5)31-11-10-16-19(26)23-18(17(12-25)32-20(16)23)21(27)30-13-14-6-8-15(9-7-14)24(28)29/h6-9,12,16-18,20H,10-11,13H2,1-5H3/t16-,17?,18?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18607660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).