[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate

C14H17NO6S — CID 4520259

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
SMILESO=C(COC(=O)COc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO6S/c16-13(15-11-6-7-22(18,19)10-11)8-21-14(17)9-20-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16)
InChIKeyMUVMFVGFCALBQZ-UHFFFAOYSA-N
MW327.36 g/mol
LogP-0.09
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate (PubChem CID 4520259) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
PubChem CID4520259
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
SMILESO=C(COC(=O)COc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO6S/c16-13(15-11-6-7-22(18,19)10-11)8-21-14(17)9-20-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16)
InChIKeyMUVMFVGFCALBQZ-UHFFFAOYSA-N
XLogP-0.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate (CID 4520259) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate is O=C(COC(=O)COc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is MUVMFVGFCALBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-13(15-11-6-7-22(18,19)10-11)8-21-14(17)9-20-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 327.36 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 4520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).