2-(3-oxobutylcarbamoylamino)ethyl acetate

C9H16N2O4 — CID 22895689

IUPAC2-(3-oxobutylcarbamoylamino)ethyl acetate
SMILESCC(=O)CCNC(=O)NCCOC(C)=O
InChIInChI=1S/C9H16N2O4/c1-7(12)3-4-10-9(14)11-5-6-15-8(2)13/h3-6H2,1-2H3,(H2,10,11,14)
InChIKeyVGQZPCNBYBOAQL-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.17
Rot. Bonds6

About 2-(3-oxobutylcarbamoylamino)ethyl acetate

2-(3-oxobutylcarbamoylamino)ethyl acetate (PubChem CID 22895689) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(3-oxobutylcarbamoylamino)ethyl acetate.

Molecular Properties

Compound Name2-(3-oxobutylcarbamoylamino)ethyl acetate
PubChem CID22895689
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name2-(3-oxobutylcarbamoylamino)ethyl acetate
SMILESCC(=O)CCNC(=O)NCCOC(C)=O
InChIInChI=1S/C9H16N2O4/c1-7(12)3-4-10-9(14)11-5-6-15-8(2)13/h3-6H2,1-2H3,(H2,10,11,14)
InChIKeyVGQZPCNBYBOAQL-UHFFFAOYSA-N
XLogP-0.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutylcarbamoylamino)ethyl acetate?
The IUPAC name of 2-(3-oxobutylcarbamoylamino)ethyl acetate (CID 22895689) is 2-(3-oxobutylcarbamoylamino)ethyl acetate.
What is the SMILES notation for 2-(3-oxobutylcarbamoylamino)ethyl acetate?
The canonical SMILES for 2-(3-oxobutylcarbamoylamino)ethyl acetate is CC(=O)CCNC(=O)NCCOC(C)=O.
What is the InChIKey of 2-(3-oxobutylcarbamoylamino)ethyl acetate?
The InChIKey is VGQZPCNBYBOAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-7(12)3-4-10-9(14)11-5-6-15-8(2)13/h3-6H2,1-2H3,(H2,10,11,14).
What are the key properties of 2-(3-oxobutylcarbamoylamino)ethyl acetate?
2-(3-oxobutylcarbamoylamino)ethyl acetate has a molecular weight of 216.24 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylcarbamoylamino)ethyl acetate is sourced from PubChem (CID 22895689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).