methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate

C16H22FNO4S — CID 58200302

IUPACmethyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO4S/c1-16(2,3)22-15(20)18-13(9-23-10-14(19)21-4)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)
InChIKeyQFYSSTZMGSBJOL-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate

methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate (PubChem CID 58200302) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate
PubChem CID58200302
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO4S/c1-16(2,3)22-15(20)18-13(9-23-10-14(19)21-4)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)
InChIKeyQFYSSTZMGSBJOL-UHFFFAOYSA-N
XLogP3.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate (CID 58200302) is methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate is COC(=O)CSCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate?
The InChIKey is QFYSSTZMGSBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-16(2,3)22-15(20)18-13(9-23-10-14(19)21-4)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate?
methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate has a molecular weight of 343.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylacetate is sourced from PubChem (CID 58200302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).