methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate

C11H18F3NO4S — CID 4141184

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate
SMILESCOC(=O)C(CCSC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)19-9(17)15-7(8(16)18-4)5-6-20-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyPYWXSQGUGVYBHX-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate (PubChem CID 4141184) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate
PubChem CID4141184
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate
SMILESCOC(=O)C(CCSC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)19-9(17)15-7(8(16)18-4)5-6-20-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyPYWXSQGUGVYBHX-UHFFFAOYSA-N
XLogP2.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate (CID 4141184) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate is COC(=O)C(CCSC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate?
The InChIKey is PYWXSQGUGVYBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-10(2,3)19-9(17)15-7(8(16)18-4)5-6-20-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,17).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate has a molecular weight of 317.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 4141184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).