[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C16H18FNO6S — CID 7764263

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FNO6S/c17-12-3-1-11(2-4-12)14(19)5-6-16(21)24-9-15(20)18-13-7-8-25(22,23)10-13/h1-4,13H,5-10H2,(H,18,20)/t13-/m1/s1
InChIKeyLNTFOIUFDXCZDC-CYBMUJFWSA-N
MW371.39 g/mol
LogP0.64
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7764263) has the molecular formula C16H18FNO6S and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7764263
Molecular FormulaC16H18FNO6S
Molecular Weight371.39 g/mol
Exact Mass371.08
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FNO6S/c17-12-3-1-11(2-4-12)14(19)5-6-16(21)24-9-15(20)18-13-7-8-25(22,23)10-13/h1-4,13H,5-10H2,(H,18,20)/t13-/m1/s1
InChIKeyLNTFOIUFDXCZDC-CYBMUJFWSA-N
XLogP0.64
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 7764263) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is LNTFOIUFDXCZDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FNO6S/c17-12-3-1-11(2-4-12)14(19)5-6-16(21)24-9-15(20)18-13-7-8-25(22,23)10-13/h1-4,13H,5-10H2,(H,18,20)/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 371.39 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7764263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).