4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid

C11H18N2O4S — CID 66239750

IUPAC4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NC1COCC1C(=O)O)C1CCSC1
InChIInChI=1S/C11H18N2O4S/c1-13(7-2-3-18-6-7)11(16)12-9-5-17-4-8(9)10(14)15/h7-9H,2-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyQJDGZEDGTNXMPP-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.23
Rot. Bonds3

About 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid

4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66239750) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
PubChem CID66239750
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NC1COCC1C(=O)O)C1CCSC1
InChIInChI=1S/C11H18N2O4S/c1-13(7-2-3-18-6-7)11(16)12-9-5-17-4-8(9)10(14)15/h7-9H,2-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyQJDGZEDGTNXMPP-UHFFFAOYSA-N
XLogP0.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid (CID 66239750) is 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid is CN(C(=O)NC1COCC1C(=O)O)C1CCSC1.
What is the InChIKey of 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is QJDGZEDGTNXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-13(7-2-3-18-6-7)11(16)12-9-5-17-4-8(9)10(14)15/h7-9H,2-6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66239750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).