[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate

C16H25NO4 — CID 67963872

IUPAC[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)N1C(=O)C2CCCCC21
InChIInChI=1S/C16H25NO4/c1-5-16(3,4)15(20)21-10(2)13(18)17-12-9-7-6-8-11(12)14(17)19/h10-12H,5-9H2,1-4H3
InChIKeyZHGOTDZVEDXDKZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.28
Rot. Bonds4

About [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate

[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 67963872) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
PubChem CID67963872
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)N1C(=O)C2CCCCC21
InChIInChI=1S/C16H25NO4/c1-5-16(3,4)15(20)21-10(2)13(18)17-12-9-7-6-8-11(12)14(17)19/h10-12H,5-9H2,1-4H3
InChIKeyZHGOTDZVEDXDKZ-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate (CID 67963872) is [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(=O)N1C(=O)C2CCCCC21.
What is the InChIKey of [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is ZHGOTDZVEDXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-16(3,4)15(20)21-10(2)13(18)17-12-9-7-6-8-11(12)14(17)19/h10-12H,5-9H2,1-4H3.
What are the key properties of [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate?
[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 295.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 67963872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).