1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid

C12H19NO5 — CID 43355863

IUPAC1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
SMILESCCOC(=O)CCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-2-18-11(15)6-5-10(14)13-7-3-4-9(8-13)12(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyXSOXTNSMWGIWEM-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds5

About 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid

1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid (PubChem CID 43355863) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
PubChem CID43355863
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
SMILESCCOC(=O)CCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-2-18-11(15)6-5-10(14)13-7-3-4-9(8-13)12(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyXSOXTNSMWGIWEM-UHFFFAOYSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
ethyl 4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobutanoate
CID 107214957
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
(3S)-1-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81118602
(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81126397
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
(3R)-1-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]piperidine-3-carboxylic acid
CID 81119933
1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylic acid
CID 170458411
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid (CID 43355863) is 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid is CCOC(=O)CCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid?
The InChIKey is XSOXTNSMWGIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-2-18-11(15)6-5-10(14)13-7-3-4-9(8-13)12(16)17/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid?
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 43355863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).