ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate

C11H20N2O4 — CID 82768810

IUPACethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
SMILESCCOC(=O)CC(O)CN1CCNC(=O)CC1
InChIInChI=1S/C11H20N2O4/c1-2-17-11(16)7-9(14)8-13-5-3-10(15)12-4-6-13/h9,14H,2-8H2,1H3,(H,12,15)
InChIKeyWCODEZOCYHYVCS-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.88
Rot. Bonds5

About ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate

ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate (PubChem CID 82768810) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
PubChem CID82768810
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Nameethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
SMILESCCOC(=O)CC(O)CN1CCNC(=O)CC1
InChIInChI=1S/C11H20N2O4/c1-2-17-11(16)7-9(14)8-13-5-3-10(15)12-4-6-13/h9,14H,2-8H2,1H3,(H,12,15)
InChIKeyWCODEZOCYHYVCS-UHFFFAOYSA-N
XLogP-0.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate (CID 82768810) is ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate is CCOC(=O)CC(O)CN1CCNC(=O)CC1.
What is the InChIKey of ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate?
The InChIKey is WCODEZOCYHYVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-2-17-11(16)7-9(14)8-13-5-3-10(15)12-4-6-13/h9,14H,2-8H2,1H3,(H,12,15).
What are the key properties of ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate?
ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate has a molecular weight of 244.29 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate is sourced from PubChem (CID 82768810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).