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

C8H14N2O3 — CID 62897975

IUPACethyl 3-oxo-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C8H14N2O3/c1-2-13-8(12)10-5-3-4-9-7(11)6-10/h2-6H2,1H3,(H,9,11)
InChIKeyZVWQGABLKNFRAW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.04
Rot. Bonds1

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

ethyl 3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 62897975) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1,4-diazepane-1-carboxylate
PubChem CID62897975
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl 3-oxo-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C8H14N2O3/c1-2-13-8(12)10-5-3-4-9-7(11)6-10/h2-6H2,1H3,(H,9,11)
InChIKeyZVWQGABLKNFRAW-UHFFFAOYSA-N
XLogP-0.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
chloromethyl 3-oxopiperazine-1-carboxylate
CID 164660429
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one
CID 62897191
4-(3-aminobutanoyl)-1,4-diazepan-2-one
CID 65366461
ethyl azetidine-1-carboxylate
CID 14088501
4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one
CID 130856183
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
4-(2-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 65366224
4-(4-amino-3-methylbutanoyl)-1,4-diazepan-2-one
CID 81080784
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one
CID 143592038

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 3-oxo-1,4-diazepane-1-carboxylate (CID 62897975) is ethyl 3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCNC(=O)C1.
What is the InChIKey of ethyl 3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is ZVWQGABLKNFRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-13-8(12)10-5-3-4-9-7(11)6-10/h2-6H2,1H3,(H,9,11).
What are the key properties of ethyl 3-oxo-1,4-diazepane-1-carboxylate?
ethyl 3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 62897975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).