4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid

C11H17NO5S — CID 82900928

IUPAC4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
SMILESCCOC(=O)CCC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H17NO5S/c1-2-17-10(14)4-3-9(13)12-5-6-18-7-8(12)11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyUFOJRGIWSMDTIW-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.36
Rot. Bonds5

About 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid

4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900928) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
PubChem CID82900928
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
SMILESCCOC(=O)CCC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H17NO5S/c1-2-17-10(14)4-3-9(13)12-5-6-18-7-8(12)11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyUFOJRGIWSMDTIW-UHFFFAOYSA-N
XLogP0.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906165
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901485
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid (CID 82900928) is 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid is CCOC(=O)CCC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is UFOJRGIWSMDTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-2-17-10(14)4-3-9(13)12-5-6-18-7-8(12)11(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid?
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).