5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid

C13H21NO5S — CID 102688134

IUPAC5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(=O)O)O1)C1CCSC1
InChIInChI=1S/C13H21NO5S/c1-18-6-5-14(9-4-7-20-8-9)12(15)10-2-3-11(19-10)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyHGYBHGIZSPQJKD-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.60
Rot. Bonds6

About 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid

5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688134) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102688134
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(=O)O)O1)C1CCSC1
InChIInChI=1S/C13H21NO5S/c1-18-6-5-14(9-4-7-20-8-9)12(15)10-2-3-11(19-10)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyHGYBHGIZSPQJKD-UHFFFAOYSA-N
XLogP0.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid (CID 102688134) is 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid is COCCN(C(=O)C1CCC(C(=O)O)O1)C1CCSC1.
What is the InChIKey of 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is HGYBHGIZSPQJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-18-6-5-14(9-4-7-20-8-9)12(15)10-2-3-11(19-10)13(16)17/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid?
5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).