(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate

C13H20N2O5 — CID 67590954

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)OCC1CN2C(=O)CC2O1)C(C)C
InChIInChI=1S/C13H20N2O5/c1-7(2)12(14-8(3)16)13(18)19-6-9-5-15-10(17)4-11(15)20-9/h7,9,11-12H,4-6H2,1-3H3,(H,14,16)
InChIKeyTUQLWCPCFUBYKZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.35
Rot. Bonds5

About (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate (PubChem CID 67590954) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate
PubChem CID67590954
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)OCC1CN2C(=O)CC2O1)C(C)C
InChIInChI=1S/C13H20N2O5/c1-7(2)12(14-8(3)16)13(18)19-6-9-5-15-10(17)4-11(15)20-9/h7,9,11-12H,4-6H2,1-3H3,(H,14,16)
InChIKeyTUQLWCPCFUBYKZ-UHFFFAOYSA-N
XLogP-0.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate (CID 67590954) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate is CC(=O)NC(C(=O)OCC1CN2C(=O)CC2O1)C(C)C.
What is the InChIKey of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate?
The InChIKey is TUQLWCPCFUBYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-7(2)12(14-8(3)16)13(18)19-6-9-5-15-10(17)4-11(15)20-9/h7,9,11-12H,4-6H2,1-3H3,(H,14,16).
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate has a molecular weight of 284.31 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-acetamido-3-methylbutanoate is sourced from PubChem (CID 67590954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).