3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid

C17H28N2O4 — CID 86283490

IUPAC3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CCN2CCCCCC2=O)C1
InChIInChI=1S/C17H28N2O4/c1-2-17(16(22)23)9-6-11-19(13-17)15(21)8-12-18-10-5-3-4-7-14(18)20/h2-13H2,1H3,(H,22,23)
InChIKeyKBLQGJSZYGRODM-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.88
Rot. Bonds5

About 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid

3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 86283490) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID86283490
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CCN2CCCCCC2=O)C1
InChIInChI=1S/C17H28N2O4/c1-2-17(16(22)23)9-6-11-19(13-17)15(21)8-12-18-10-5-3-4-7-14(18)20/h2-13H2,1H3,(H,22,23)
InChIKeyKBLQGJSZYGRODM-UHFFFAOYSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
1-[3-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-oxopropyl]azepan-2-one
CID 45201205
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
3-ethyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 63134421
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]azepan-2-one
CID 115874722
1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045305
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid (CID 86283490) is 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)CCN2CCCCCC2=O)C1.
What is the InChIKey of 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is KBLQGJSZYGRODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-2-17(16(22)23)9-6-11-19(13-17)15(21)8-12-18-10-5-3-4-7-14(18)20/h2-13H2,1H3,(H,22,23).
What are the key properties of 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid?
3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 86283490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).