4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid

C9H14N2O4 — CID 2761130

IUPAC4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H14N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-6H2,(H,10,12)(H,14,15)
InChIKeyHPEJKYWQIOKNFI-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.80
Rot. Bonds3

About 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid

4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid (PubChem CID 2761130) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
PubChem CID2761130
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H14N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-6H2,(H,10,12)(H,14,15)
InChIKeyHPEJKYWQIOKNFI-UHFFFAOYSA-N
XLogP-0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid (CID 2761130) is 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid is O=C(O)CCC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The InChIKey is HPEJKYWQIOKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-6H2,(H,10,12)(H,14,15).
What are the key properties of 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 2761130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).