[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

C16H18F3NO4S — CID 8733768

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESO=C(COC(=O)c1ccccc1SC[C@@H]1CCCO1)NCC(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c17-16(18,19)10-20-14(21)8-24-15(22)12-5-1-2-6-13(12)25-9-11-4-3-7-23-11/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)/t11-/m0/s1
InChIKeyUNYQXFFEYMGZLM-NSHDSACASA-N
MW377.38 g/mol
LogP2.79
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733768) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733768
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESO=C(COC(=O)c1ccccc1SC[C@@H]1CCCO1)NCC(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c17-16(18,19)10-20-14(21)8-24-15(22)12-5-1-2-6-13(12)25-9-11-4-3-7-23-11/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)/t11-/m0/s1
InChIKeyUNYQXFFEYMGZLM-NSHDSACASA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733413
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733935
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733265
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403602

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733768) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is O=C(COC(=O)c1ccccc1SC[C@@H]1CCCO1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is UNYQXFFEYMGZLM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3NO4S/c17-16(18,19)10-20-14(21)8-24-15(22)12-5-1-2-6-13(12)25-9-11-4-3-7-23-11/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 377.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).