[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate

C20H20FNO5S — CID 7789427

IUPAC[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5S/c21-17-8-6-16(7-9-17)20(24)27-13-19(23)22(12-15-4-2-1-3-5-15)18-10-11-28(25,26)14-18/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyLKWPBAOIUAFCKB-SFHVURJKSA-N
MW405.45 g/mol
LogP2.20
Rot. Bonds6

About [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate (PubChem CID 7789427) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
PubChem CID7789427
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5S/c21-17-8-6-16(7-9-17)20(24)27-13-19(23)22(12-15-4-2-1-3-5-15)18-10-11-28(25,26)14-18/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyLKWPBAOIUAFCKB-SFHVURJKSA-N
XLogP2.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate (CID 7789427) is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate is O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1.
What is the InChIKey of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is LKWPBAOIUAFCKB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FNO5S/c21-17-8-6-16(7-9-17)20(24)27-13-19(23)22(12-15-4-2-1-3-5-15)18-10-11-28(25,26)14-18/h1-9,18H,10-14H2/t18-/m0/s1.
What are the key properties of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate?
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate is sourced from PubChem (CID 7789427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).