[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

C13H13ClFNO5S — CID 2646826

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Cl)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClFNO5S/c14-11-5-8(15)1-2-10(11)13(18)21-6-12(17)16-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m1/s1
InChIKeyPBZJWYIYBUZQDA-SECBINFHSA-N
MW349.77 g/mol
LogP0.94
Rot. Bonds4

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2646826) has the molecular formula C13H13ClFNO5S and a molecular weight of 349.77 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2646826
Molecular FormulaC13H13ClFNO5S
Molecular Weight349.77 g/mol
Exact Mass349.02
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Cl)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClFNO5S/c14-11-5-8(15)1-2-10(11)13(18)21-6-12(17)16-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m1/s1
InChIKeyPBZJWYIYBUZQDA-SECBINFHSA-N
XLogP0.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2646826) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Cl)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is PBZJWYIYBUZQDA-SECBINFHSA-N. The full InChI is InChI=1S/C13H13ClFNO5S/c14-11-5-8(15)1-2-10(11)13(18)21-6-12(17)16-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 349.77 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2646826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).