ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate

C9H14N2O4 — CID 65363959

IUPACethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C9H14N2O4/c1-2-15-9(14)8(13)11-5-3-4-10-7(12)6-11/h2-6H2,1H3,(H,10,12)
InChIKeyZLBUXBQMPPEOTP-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.10
Rot. Bonds1

About ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate

ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate (PubChem CID 65363959) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
PubChem CID65363959
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C9H14N2O4/c1-2-15-9(14)8(13)11-5-3-4-10-7(12)6-11/h2-6H2,1H3,(H,10,12)
InChIKeyZLBUXBQMPPEOTP-UHFFFAOYSA-N
XLogP-1.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate (CID 65363959) is ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate is CCOC(=O)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate?
The InChIKey is ZLBUXBQMPPEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-15-9(14)8(13)11-5-3-4-10-7(12)6-11/h2-6H2,1H3,(H,10,12).
What are the key properties of ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate?
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate has a molecular weight of 214.22 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 65363959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).