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

C16H20F3NO4S — CID 71215608

IUPACmethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20-12-6-5-11(16(17,18)19)7-10(12)8-25-9-13(21)23-4/h5-7H,8-9H2,1-4H3,(H,20,22)
InChIKeyMWQUWDGFCZENKD-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.46
Rot. Bonds5

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

methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate (PubChem CID 71215608) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate
PubChem CID71215608
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20-12-6-5-11(16(17,18)19)7-10(12)8-25-9-13(21)23-4/h5-7H,8-9H2,1-4H3,(H,20,22)
InChIKeyMWQUWDGFCZENKD-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.46
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]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate (CID 71215608) is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cc(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]methylsulfanyl]acetate?
The InChIKey is MWQUWDGFCZENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20-12-6-5-11(16(17,18)19)7-10(12)8-25-9-13(21)23-4/h5-7H,8-9H2,1-4H3,(H,20,22).
What are the key properties of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate?
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate has a molecular weight of 379.40 g/mol, XLogP of 4.46, 5 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]methylsulfanyl]acetate is sourced from PubChem (CID 71215608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).