[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate

C19H24FNO5S — CID 7873265

IUPAC[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C19H24FNO5S/c20-17-9-5-4-8-16(17)19(23)26-12-18(22)21(14-6-2-1-3-7-14)15-10-11-27(24,25)13-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2/t15-/m0/s1
InChIKeyLYGDSLSPEONVBF-HNNXBMFYSA-N
MW397.47 g/mol
LogP2.33
Rot. Bonds5

About [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 7873265) has the molecular formula C19H24FNO5S and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID7873265
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C19H24FNO5S/c20-17-9-5-4-8-16(17)19(23)26-12-18(22)21(14-6-2-1-3-7-14)15-10-11-27(24,25)13-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2/t15-/m0/s1
InChIKeyLYGDSLSPEONVBF-HNNXBMFYSA-N
XLogP2.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate with MolForge

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate (CID 7873265) is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate is O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1F.
What is the InChIKey of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is LYGDSLSPEONVBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24FNO5S/c20-17-9-5-4-8-16(17)19(23)26-12-18(22)21(14-6-2-1-3-7-14)15-10-11-27(24,25)13-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2/t15-/m0/s1.
What are the key properties of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 397.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 7873265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).