3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid

C11H20N2O4 — CID 62229918

IUPAC3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
SMILESCOCCN1CCCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-17-8-7-12-3-2-4-13(6-5-12)10(14)9-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyCBXDJADCVYHQIV-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.36
Rot. Bonds5

About 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid

3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid (PubChem CID 62229918) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
PubChem CID62229918
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
SMILESCOCCN1CCCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-17-8-7-12-3-2-4-13(6-5-12)10(14)9-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyCBXDJADCVYHQIV-UHFFFAOYSA-N
XLogP-0.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 54874370
1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86931018
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 155022940
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838548
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262
but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
CID 71419746

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid (CID 62229918) is 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid is COCCN1CCCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid?
The InChIKey is CBXDJADCVYHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-17-8-7-12-3-2-4-13(6-5-12)10(14)9-11(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid?
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid has a molecular weight of 244.29 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 62229918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).