ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate

C9H16N2O3 — CID 102892971

IUPACethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C9H16N2O3/c1-3-14-9(13)11-6-4-5-10(2)8(12)7-11/h3-7H2,1-2H3
InChIKeyONSUEHYPZRNVLS-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.31
Rot. Bonds1

About ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate

ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 102892971) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID102892971
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C9H16N2O3/c1-3-14-9(13)11-6-4-5-10(2)8(12)7-11/h3-7H2,1-2H3
InChIKeyONSUEHYPZRNVLS-UHFFFAOYSA-N
XLogP0.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate (CID 102892971) is ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C)C(=O)C1.
What is the InChIKey of ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is ONSUEHYPZRNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-14-9(13)11-6-4-5-10(2)8(12)7-11/h3-7H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate?
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 200.24 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 102892971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).