[2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

C13H14FNO3S — CID 4857152

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NC1CC1
InChIInChI=1S/C13H14FNO3S/c14-9-1-5-11(6-2-9)19-8-13(17)18-7-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16)
InChIKeyKLJIIJAYJHUMQR-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.74
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 4857152) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID4857152
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NC1CC1
InChIInChI=1S/C13H14FNO3S/c14-9-1-5-11(6-2-9)19-8-13(17)18-7-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16)
InChIKeyKLJIIJAYJHUMQR-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
[2-(Cyclohexylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651227
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 25163570
Ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 47069933
3-(4-fluorophenyl)sulfanyl-N-(1-methoxypropan-2-yl)propanamide
CID 51072682
methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfanylpropanoate
CID 178346446
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 3653166
CID 20595771
CID 20595771
Methyl 2-methyl-2-[1-phenylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanoate
CID 53887729
[2-Oxo-2-(propylcarbamoylamino)ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 4781165
[2-(Tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 4791629
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355020

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 4857152) is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(F)cc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is KLJIIJAYJHUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-9-1-5-11(6-2-9)19-8-13(17)18-7-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 283.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 4857152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).