(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C13H23NO4Si — CID 90422414

IUPAC(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C[C@H]2C(=O)N1C(=O)O
InChIInChI=1S/C13H23NO4Si/c1-13(2,3)19(4,5)18-7-10-8-6-9(8)11(15)14(10)12(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)/t8-,9+,10+/m0/s1
InChIKeyATXYCYBBLMZTCY-IVZWLZJFSA-N
MW285.42 g/mol
LogP2.53
Rot. Bonds3

About (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 90422414) has the molecular formula C13H23NO4Si and a molecular weight of 285.42 g/mol. Its IUPAC name is (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID90422414
Molecular FormulaC13H23NO4Si
Molecular Weight285.42 g/mol
Exact Mass285.14
IUPAC Name(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C[C@H]2C(=O)N1C(=O)O
InChIInChI=1S/C13H23NO4Si/c1-13(2,3)19(4,5)18-7-10-8-6-9(8)11(15)14(10)12(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)/t8-,9+,10+/m0/s1
InChIKeyATXYCYBBLMZTCY-IVZWLZJFSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 90422414) is (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C[C@H]2C(=O)N1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is ATXYCYBBLMZTCY-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H23NO4Si/c1-13(2,3)19(4,5)18-7-10-8-6-9(8)11(15)14(10)12(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)/t8-,9+,10+/m0/s1.
What are the key properties of (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 285.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 90422414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).