methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate

C15H18F3NO4S — CID 90719619

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4S/c1-14(2,3)23-13(21)19-10-6-5-9(15(16,17)18)7-11(10)24-8-12(20)22-4/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyLNXLVHXTVWQJEN-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.32
Rot. Bonds4

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 90719619) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID90719619
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4S/c1-14(2,3)23-13(21)19-10-6-5-9(15(16,17)18)7-11(10)24-8-12(20)22-4/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyLNXLVHXTVWQJEN-UHFFFAOYSA-N
XLogP4.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate (CID 90719619) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate is COC(=O)CSc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is LNXLVHXTVWQJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-14(2,3)23-13(21)19-10-6-5-9(15(16,17)18)7-11(10)24-8-12(20)22-4/h5-7H,8H2,1-4H3,(H,19,21).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 365.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 90719619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).