2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid

C12H20N2O5 — CID 61328087

IUPAC2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
SMILESCCC(=O)N1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C12H20N2O5/c1-2-10(15)13-4-3-5-14(7-6-13)11(16)8-19-9-12(17)18/h2-9H2,1H3,(H,17,18)
InChIKeyZSYLFZWWXWZGPI-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.44
Rot. Bonds5

About 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid

2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid (PubChem CID 61328087) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
PubChem CID61328087
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
SMILESCCC(=O)N1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C12H20N2O5/c1-2-10(15)13-4-3-5-14(7-6-13)11(16)8-19-9-12(17)18/h2-9H2,1H3,(H,17,18)
InChIKeyZSYLFZWWXWZGPI-UHFFFAOYSA-N
XLogP-0.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
CID 55004213
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408
2-[2-(4-methoxycarbonylpiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 61328279
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
1-(azepan-1-yl)propan-1-one
CID 3613534
2-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 64683018
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
2-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 60662012

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid (CID 61328087) is 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid is CCC(=O)N1CCCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid?
The InChIKey is ZSYLFZWWXWZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-2-10(15)13-4-3-5-14(7-6-13)11(16)8-19-9-12(17)18/h2-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid?
2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid has a molecular weight of 272.30 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid is sourced from PubChem (CID 61328087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).