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

C9H16N2O3 — CID 63004132

IUPAC4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESO=C(O)CCCN1CCNC(=O)CC1
InChIInChI=1S/C9H16N2O3/c12-8-3-6-11(7-4-10-8)5-1-2-9(13)14/h1-7H2,(H,10,12)(H,13,14)
InChIKeyJLKZMYYHYKLVDZ-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.33
Rot. Bonds4

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

4-(5-oxo-1,4-diazepan-1-yl)butanoic acid (PubChem CID 63004132) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
PubChem CID63004132
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESO=C(O)CCCN1CCNC(=O)CC1
InChIInChI=1S/C9H16N2O3/c12-8-3-6-11(7-4-10-8)5-1-2-9(13)14/h1-7H2,(H,10,12)(H,13,14)
InChIKeyJLKZMYYHYKLVDZ-UHFFFAOYSA-N
XLogP-0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
CID 63003978
N,N-dimethyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
CID 136579508
6-piperazin-1-ylhexanoic acid
CID 54010280
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
6-(aziridin-1-yl)hexanoic acid
CID 141385441
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
CID 77006071
1-phenacyl-1,4-diazepan-5-one
CID 63004139
2-(5-oxo-1,4-diazepan-1-yl)acetohydrazide
CID 63582967
5-oxo-8-(2-oxoimidazolidin-1-yl)octanoic acid
CID 159700421
1-[2-(tert-butylamino)ethyl]-1,4-diazepan-5-one
CID 107446478
6-oxo-6-(3-oxopiperazin-1-yl)hexanoic acid
CID 43447158

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid (CID 63004132) is 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid is O=C(O)CCCN1CCNC(=O)CC1.
What is the InChIKey of 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The InChIKey is JLKZMYYHYKLVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c12-8-3-6-11(7-4-10-8)5-1-2-9(13)14/h1-7H2,(H,10,12)(H,13,14).
What are the key properties of 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
4-(5-oxo-1,4-diazepan-1-yl)butanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 63004132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).