3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid

C11H18N2O4S — CID 66249560

IUPAC3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)N1CCSCC1
InChIInChI=1S/C11H18N2O4S/c1-11(9(14)15)7-17-6-8(11)12-10(16)13-2-4-18-5-3-13/h8H,2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyYJBJPTNMWVNECO-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.23
Rot. Bonds2

About 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid

3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid (PubChem CID 66249560) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid
PubChem CID66249560
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)N1CCSCC1
InChIInChI=1S/C11H18N2O4S/c1-11(9(14)15)7-17-6-8(11)12-10(16)13-2-4-18-5-3-13/h8H,2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyYJBJPTNMWVNECO-UHFFFAOYSA-N
XLogP0.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid (CID 66249560) is 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)N1CCSCC1.
What is the InChIKey of 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid?
The InChIKey is YJBJPTNMWVNECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(9(14)15)7-17-6-8(11)12-10(16)13-2-4-18-5-3-13/h8H,2-7H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid?
3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).