3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid

C13H23NO3 — CID 82821966

IUPAC3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCC1CCCN(C(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-4-10-6-5-8-14(9-7-10)11(15)13(2,3)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyOMVLICUTGVDNKQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.14
Rot. Bonds3

About 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid

3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821966) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821966
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCC1CCCN(C(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-4-10-6-5-8-14(9-7-10)11(15)13(2,3)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyOMVLICUTGVDNKQ-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-ethylazepan-1-yl)-2,2-dimethyl-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

3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
2-(aminomethyl)-1-(4-ethylazepan-1-yl)-2-methylbutan-1-one
CID 114290751
2-amino-1-(4-ethylazepan-1-yl)-2-methylpentan-1-one;hydrochloride
CID 119794919
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
CID 82821865
2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789315
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82812943
2-amino-1-(4-ethylazepan-1-yl)-3,3-dimethylbutan-1-one
CID 77024566
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821760
1-[4-(2-hydroxyethyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 155951870
N,4-diethylazepane-1-carboxamide
CID 89043568

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 82821966) is 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid is CCC1CCCN(C(=O)C(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is OMVLICUTGVDNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-10-6-5-8-14(9-7-10)11(15)13(2,3)12(16)17/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).