(3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one

C18H26N2O7SSi — CID 86694358

IUPAC(3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2[C@H]1OC(=O)N2S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7SSi/c1-18(2,3)29(4,5)27-14-11-10-13-16(14)26-17(21)19(13)28(24,25)15-9-7-6-8-12(15)20(22)23/h6-9,13-14,16H,10-11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeyUZWGAKKBEAQEMR-IIAWOOMASA-N
MW442.57 g/mol
LogP3.66
Rot. Bonds5

About (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one

(3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one (PubChem CID 86694358) has the molecular formula C18H26N2O7SSi and a molecular weight of 442.57 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
PubChem CID86694358
Molecular FormulaC18H26N2O7SSi
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC Name(3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2[C@H]1OC(=O)N2S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7SSi/c1-18(2,3)29(4,5)27-14-11-10-13-16(14)26-17(21)19(13)28(24,25)15-9-7-6-8-12(15)20(22)23/h6-9,13-14,16H,10-11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeyUZWGAKKBEAQEMR-IIAWOOMASA-N
XLogP3.66
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one with MolForge

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Related Compounds

4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
(4R)-1-(2-nitrophenyl)sulfonyl-4-(4-phenylphenyl)azetidin-2-one
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4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
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1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 46366338
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 121162803
5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92877930

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one (CID 86694358) is (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2[C@H]1OC(=O)N2S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The InChIKey is UZWGAKKBEAQEMR-IIAWOOMASA-N. The full InChI is InChI=1S/C18H26N2O7SSi/c1-18(2,3)29(4,5)27-14-11-10-13-16(14)26-17(21)19(13)28(24,25)15-9-7-6-8-12(15)20(22)23/h6-9,13-14,16H,10-11H2,1-5H3/t13-,14-,16-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
(3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one has a molecular weight of 442.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-nitrophenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 86694358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).