[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

C15H17ClFNO5S — CID 8664669

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1F)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClFNO5S/c1-9(14(19)18(2)11-5-6-24(21,22)8-11)23-15(20)12-4-3-10(16)7-13(12)17/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11-/m0/s1
InChIKeyRECHKIVJZMHZSB-ONGXEEELSA-N
MW377.82 g/mol
LogP1.67
Rot. Bonds4

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664669) has the molecular formula C15H17ClFNO5S and a molecular weight of 377.82 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664669
Molecular FormulaC15H17ClFNO5S
Molecular Weight377.82 g/mol
Exact Mass377.05
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1F)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClFNO5S/c1-9(14(19)18(2)11-5-6-24(21,22)8-11)23-15(20)12-4-3-10(16)7-13(12)17/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11-/m0/s1
InChIKeyRECHKIVJZMHZSB-ONGXEEELSA-N
XLogP1.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 5194694
[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-2-hydroxybenzoate
CID 4212434
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664669) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1F)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is RECHKIVJZMHZSB-ONGXEEELSA-N. The full InChI is InChI=1S/C15H17ClFNO5S/c1-9(14(19)18(2)11-5-6-24(21,22)8-11)23-15(20)12-4-3-10(16)7-13(12)17/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 377.82 g/mol, XLogP of 1.67, 4 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]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).