4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid

C11H16N2O6S — CID 66248415

IUPAC4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H16N2O6S/c1-11(9(14)15)6-19-4-8(11)13-10(16)12-7-2-3-20(17,18)5-7/h2-3,7-8H,4-6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyMMUAFAUPCUDFNW-UHFFFAOYSA-N
MW304.32 g/mol
LogP-0.91
Rot. Bonds3

About 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid

4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66248415) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID66248415
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H16N2O6S/c1-11(9(14)15)6-19-4-8(11)13-10(16)12-7-2-3-20(17,18)5-7/h2-3,7-8H,4-6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyMMUAFAUPCUDFNW-UHFFFAOYSA-N
XLogP-0.91
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid (CID 66248415) is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is MMUAFAUPCUDFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-11(9(14)15)6-19-4-8(11)13-10(16)12-7-2-3-20(17,18)5-7/h2-3,7-8H,4-6H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid?
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 304.32 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66248415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).