2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid

C8H11NO4S — CID 115006185

IUPAC2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid
SMILESO=C(O)C1COC(=O)N1C1CCSC1
InChIInChI=1S/C8H11NO4S/c10-7(11)6-3-13-8(12)9(6)5-1-2-14-4-5/h5-6H,1-4H2,(H,10,11)
InChIKeySWPGFFLBYFTGFV-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.40
Rot. Bonds2

About 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid

2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid (PubChem CID 115006185) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid
PubChem CID115006185
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid
SMILESO=C(O)C1COC(=O)N1C1CCSC1
InChIInChI=1S/C8H11NO4S/c10-7(11)6-3-13-8(12)9(6)5-1-2-14-4-5/h5-6H,1-4H2,(H,10,11)
InChIKeySWPGFFLBYFTGFV-UHFFFAOYSA-N
XLogP0.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid (CID 115006185) is 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid is O=C(O)C1COC(=O)N1C1CCSC1.
What is the InChIKey of 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is SWPGFFLBYFTGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c10-7(11)6-3-13-8(12)9(6)5-1-2-14-4-5/h5-6H,1-4H2,(H,10,11).
What are the key properties of 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid?
2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 217.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 115006185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).