[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

C16H19ClFNO5S — CID 8625556

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClFNO5S/c1-3-19(12-6-7-25(22,23)9-12)15(20)10(2)24-16(21)13-8-11(17)4-5-14(13)18/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyZBRHGTDMJSTICN-JQWIXIFHSA-N
MW391.85 g/mol
LogP2.06
Rot. Bonds5

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (PubChem CID 8625556) has the molecular formula C16H19ClFNO5S and a molecular weight of 391.85 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
PubChem CID8625556
Molecular FormulaC16H19ClFNO5S
Molecular Weight391.85 g/mol
Exact Mass391.07
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClFNO5S/c1-3-19(12-6-7-25(22,23)9-12)15(20)10(2)24-16(21)13-8-11(17)4-5-14(13)18/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyZBRHGTDMJSTICN-JQWIXIFHSA-N
XLogP2.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 4840497
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 16301872
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4208958
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4538020
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16233226
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 16233256
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 11947658
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3477043
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 51914252
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2439306

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (CID 8625556) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is CCN(C(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The InChIKey is ZBRHGTDMJSTICN-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19ClFNO5S/c1-3-19(12-6-7-25(22,23)9-12)15(20)10(2)24-16(21)13-8-11(17)4-5-14(13)18/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate has a molecular weight of 391.85 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8625556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).