5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid

C9H15NO5S — CID 102688981

IUPAC5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
SMILESCS(=O)CCNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C9H15NO5S/c1-16(14)5-4-10-8(11)6-2-3-7(15-6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyABXVIWVSUZUVLT-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.89
Rot. Bonds5

About 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid

5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102688981) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102688981
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
SMILESCS(=O)CCNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C9H15NO5S/c1-16(14)5-4-10-8(11)6-2-3-7(15-6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyABXVIWVSUZUVLT-UHFFFAOYSA-N
XLogP-0.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
(2R,5S)-5-(pent-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945764
5-[2-(methanesulfonamido)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102687669
(2R,5S)-5-(but-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945299
(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
CID 107846499
5-(3-ethoxypropylcarbamoyl)oxolane-2-carboxylic acid
CID 102687639
5-[2-[ethyl(methyl)amino]ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688459
5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688062
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
5-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]oxolane-2-carboxylic acid
CID 102687778
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid (CID 102688981) is 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid is CS(=O)CCNC(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is ABXVIWVSUZUVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-16(14)5-4-10-8(11)6-2-3-7(15-6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid?
5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102688981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).