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

C19H24FNO5S — CID 51914252

IUPAC[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C19H24FNO5S/c20-15-6-4-5-14(11-15)19(23)26-12-18(22)21(16-7-2-1-3-8-16)17-9-10-27(24,25)13-17/h4-6,11,16-17H,1-3,7-10,12-13H2/t17-/m0/s1
InChIKeyLKXUICWXSVCKJT-KRWDZBQOSA-N
MW397.47 g/mol
LogP2.33
Rot. Bonds5

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

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 51914252) 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] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID51914252
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C19H24FNO5S/c20-15-6-4-5-14(11-15)19(23)26-12-18(22)21(16-7-2-1-3-8-16)17-9-10-27(24,25)13-17/h4-6,11,16-17H,1-3,7-10,12-13H2/t17-/m0/s1
InChIKeyLKXUICWXSVCKJT-KRWDZBQOSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate (CID 51914252) is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate is O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cccc(F)c1.
What is the InChIKey of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is LKXUICWXSVCKJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24FNO5S/c20-15-6-4-5-14(11-15)19(23)26-12-18(22)21(16-7-2-1-3-8-16)17-9-10-27(24,25)13-17/h4-6,11,16-17H,1-3,7-10,12-13H2/t17-/m0/s1.
What are the key properties of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-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] 3-fluorobenzoate is sourced from PubChem (CID 51914252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).