4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid

C11H17NO4S — CID 82900549

IUPAC4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1CCC(C(=O)N2CCSCC2C(=O)O)O1
InChIInChI=1S/C11H17NO4S/c1-7-2-3-9(16-7)10(13)12-4-5-17-6-8(12)11(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyXGVZPWJOGWZGJN-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.58
Rot. Bonds2

About 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900549) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82900549
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1CCC(C(=O)N2CCSCC2C(=O)O)O1
InChIInChI=1S/C11H17NO4S/c1-7-2-3-9(16-7)10(13)12-4-5-17-6-8(12)11(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyXGVZPWJOGWZGJN-UHFFFAOYSA-N
XLogP0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,4R)-4-acetylsulfanyloxolane-2-carbonyl]piperazine-1-carboxylic acid
CID 141567150
1-(3-Acetylsulfanylpropanoyl)-5-methoxypiperidine-2-carboxylic acid
CID 173442584
1-(Oxolane-2-carbonyl)piperidine-2-carboxylic acid
CID 16228347
4-Methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
CID 16778209
(2S)-1-[(2S)-oxolane-2-carbonyl]piperidine-2-carboxylic acid
CID 28819964
(2R)-1-[(2S)-oxolane-2-carbonyl]piperidine-2-carboxylic acid
CID 28819966
(2S)-1-[(2R)-oxolane-2-carbonyl]piperidine-2-carboxylic acid
CID 28819968
(2R)-1-[(2R)-oxolane-2-carbonyl]piperidine-2-carboxylic acid
CID 28819970
(2R)-4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 30054302
(2S)-4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 30054307
(2R)-4-methylsulfanyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 30054312
(2S)-4-methylsulfanyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 30054317

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 82900549) is 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid is CC1CCC(C(=O)N2CCSCC2C(=O)O)O1.
What is the InChIKey of 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is XGVZPWJOGWZGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-7-2-3-9(16-7)10(13)12-4-5-17-6-8(12)11(14)15/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).