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

C20H20FNO5S — CID 8612289

IUPAC[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C20H20FNO5S/c21-17-8-4-7-16(11-17)20(24)27-13-19(23)22(12-15-5-2-1-3-6-15)18-9-10-28(25,26)14-18/h1-8,11,18H,9-10,12-14H2/t18-/m1/s1
InChIKeyKEZGXAQRFSRLAL-GOSISDBHSA-N
MW405.45 g/mol
LogP2.20
Rot. Bonds6

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

[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612289) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612289
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C20H20FNO5S/c21-17-8-4-7-16(11-17)20(24)27-13-19(23)22(12-15-5-2-1-3-6-15)18-9-10-28(25,26)14-18/h1-8,11,18H,9-10,12-14H2/t18-/m1/s1
InChIKeyKEZGXAQRFSRLAL-GOSISDBHSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate (CID 8612289) is [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate is O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccc(F)c1.
What is the InChIKey of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is KEZGXAQRFSRLAL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20FNO5S/c21-17-8-4-7-16(11-17)20(24)27-13-19(23)22(12-15-5-2-1-3-6-15)18-9-10-28(25,26)14-18/h1-8,11,18H,9-10,12-14H2/t18-/m1/s1.
What are the key properties of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-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-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).