[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate

C20H19F2NO5S — CID 41409699

IUPAC[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1F
InChIInChI=1S/C20H19F2NO5S/c21-16-7-4-8-17(22)19(16)20(25)28-12-18(24)23(11-14-5-2-1-3-6-14)15-9-10-29(26,27)13-15/h1-8,15H,9-13H2/t15-/m1/s1
InChIKeyKAIYLZVKHGOIEV-OAHLLOKOSA-N
MW423.44 g/mol
LogP2.34
Rot. Bonds6

About [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 41409699) has the molecular formula C20H19F2NO5S and a molecular weight of 423.44 g/mol. Its IUPAC name is [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID41409699
Molecular FormulaC20H19F2NO5S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1F
InChIInChI=1S/C20H19F2NO5S/c21-16-7-4-8-17(22)19(16)20(25)28-12-18(24)23(11-14-5-2-1-3-6-14)15-9-10-29(26,27)13-15/h1-8,15H,9-13H2/t15-/m1/s1
InChIKeyKAIYLZVKHGOIEV-OAHLLOKOSA-N
XLogP2.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 41489084
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9414878
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate (CID 41409699) is [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate is O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1F.
What is the InChIKey of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is KAIYLZVKHGOIEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F2NO5S/c21-16-7-4-8-17(22)19(16)20(25)28-12-18(24)23(11-14-5-2-1-3-6-14)15-9-10-29(26,27)13-15/h1-8,15H,9-13H2/t15-/m1/s1.
What are the key properties of [2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 423.44 g/mol, XLogP of 2.34, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 41409699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).