[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate

C18H19NO7S — CID 7468727

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccccc2)o1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO7S/c20-17(19-13-8-9-27(22,23)12-13)11-25-18(21)16-7-6-15(26-16)10-24-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,19,20)/t13-/m1/s1
InChIKeyPXQZHTXDPSUULS-CYBMUJFWSA-N
MW393.42 g/mol
LogP1.32
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 7468727) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID7468727
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccccc2)o1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO7S/c20-17(19-13-8-9-27(22,23)12-13)11-25-18(21)16-7-6-15(26-16)10-24-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,19,20)/t13-/m1/s1
InChIKeyPXQZHTXDPSUULS-CYBMUJFWSA-N
XLogP1.32
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate (CID 7468727) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(COc2ccccc2)o1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is PXQZHTXDPSUULS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO7S/c20-17(19-13-8-9-27(22,23)12-13)11-25-18(21)16-7-6-15(26-16)10-24-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,19,20)/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 7468727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).