3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H18N2O4 — CID 70559172

IUPAC3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCCC(C)C1=C(C(=O)O)N2C(=O)CC2C1
InChIInChI=1S/C13H18N2O4/c1-7(3-4-14-8(2)16)10-5-9-6-11(17)15(9)12(10)13(18)19/h7,9H,3-6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyREEIAQPVJRJGNW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.49
Rot. Bonds5

About 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70559172) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70559172
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCCC(C)C1=C(C(=O)O)N2C(=O)CC2C1
InChIInChI=1S/C13H18N2O4/c1-7(3-4-14-8(2)16)10-5-9-6-11(17)15(9)12(10)13(18)19/h7,9H,3-6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyREEIAQPVJRJGNW-UHFFFAOYSA-N
XLogP0.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70559172) is 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NCCC(C)C1=C(C(=O)O)N2C(=O)CC2C1.
What is the InChIKey of 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is REEIAQPVJRJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7(3-4-14-8(2)16)10-5-9-6-11(17)15(9)12(10)13(18)19/h7,9H,3-6H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70559172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).