[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate

C14H16FNO5S — CID 2512828

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16FNO5S/c1-16(10-6-7-22(19,20)9-10)13(17)8-21-14(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3/t10-/m1/s1
InChIKeyCMWWPWBYFHSLAW-SNVBAGLBSA-N
MW329.35 g/mol
LogP0.63
Rot. Bonds4

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2512828) has the molecular formula C14H16FNO5S and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID2512828
Molecular FormulaC14H16FNO5S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16FNO5S/c1-16(10-6-7-22(19,20)9-10)13(17)8-21-14(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3/t10-/m1/s1
InChIKeyCMWWPWBYFHSLAW-SNVBAGLBSA-N
XLogP0.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate (CID 2512828) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate is CN(C(=O)COC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is CMWWPWBYFHSLAW-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16FNO5S/c1-16(10-6-7-22(19,20)9-10)13(17)8-21-14(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 329.35 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2512828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).