2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid

C11H18N2O5 — CID 55004213

IUPAC2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
SMILESCC(=O)N1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C11H18N2O5/c1-9(14)12-3-2-4-13(6-5-12)10(15)7-18-8-11(16)17/h2-8H2,1H3,(H,16,17)
InChIKeyPERCHGLUKZUHNJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.83
Rot. Bonds4

About 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid

2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid (PubChem CID 55004213) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
PubChem CID55004213
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
SMILESCC(=O)N1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C11H18N2O5/c1-9(14)12-3-2-4-13(6-5-12)10(15)7-18-8-11(16)17/h2-8H2,1H3,(H,16,17)
InChIKeyPERCHGLUKZUHNJ-UHFFFAOYSA-N
XLogP-0.83
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
CID 61328087
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
2-[2-(4-methoxycarbonylpiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 61328279
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79464404
1-(azetidin-1-yl)ethanone
CID 14061673
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408
2-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 64683018
2-[[(3R)-1-acetylpiperidin-3-yl]methoxy]acetic acid
CID 96885372
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid (CID 55004213) is 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid is CC(=O)N1CCCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid?
The InChIKey is PERCHGLUKZUHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-9(14)12-3-2-4-13(6-5-12)10(15)7-18-8-11(16)17/h2-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid?
2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid has a molecular weight of 258.27 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 55004213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).