(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C19H31NO4Si — CID 22901354

IUPAC(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3CCCC[C@H]3[C@H]12
InChIInChI=1S/C19H31NO4Si/c1-11(24-25(5,6)19(2,3)4)14-15-12-9-7-8-10-13(12)16(18(22)23)20(15)17(14)21/h11-12,14-15H,7-10H2,1-6H3,(H,22,23)/t11-,12-,14-,15-/m1/s1
InChIKeyIDQPSZMFNZOCHU-QHSBEEBCSA-N
MW365.55 g/mol
LogP3.77
Rot. Bonds4

About (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 22901354) has the molecular formula C19H31NO4Si and a molecular weight of 365.55 g/mol. Its IUPAC name is (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID22901354
Molecular FormulaC19H31NO4Si
Molecular Weight365.55 g/mol
Exact Mass365.20
IUPAC Name(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3CCCC[C@H]3[C@H]12
InChIInChI=1S/C19H31NO4Si/c1-11(24-25(5,6)19(2,3)4)14-15-12-9-7-8-10-13(12)16(18(22)23)20(15)17(14)21/h11-12,14-15H,7-10H2,1-6H3,(H,22,23)/t11-,12-,14-,15-/m1/s1
InChIKeyIDQPSZMFNZOCHU-QHSBEEBCSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 22901354) is (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3CCCC[C@H]3[C@H]12.
What is the InChIKey of (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is IDQPSZMFNZOCHU-QHSBEEBCSA-N. The full InChI is InChI=1S/C19H31NO4Si/c1-11(24-25(5,6)19(2,3)4)14-15-12-9-7-8-10-13(12)16(18(22)23)20(15)17(14)21/h11-12,14-15H,7-10H2,1-6H3,(H,22,23)/t11-,12-,14-,15-/m1/s1.
What are the key properties of (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 365.55 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 22901354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).