methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate

C13H16F9NO4S — CID 164682415

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16F9NO4S/c1-9(2,3)27-8(25)23-6(7(24)26-4)5-28-13(21,22)11(16,17)10(14,15)12(18,19)20/h6H,5H2,1-4H3,(H,23,25)
InChIKeyBHABQOMVFIWNLL-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.21
Rot. Bonds7

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate (PubChem CID 164682415) has the molecular formula C13H16F9NO4S and a molecular weight of 453.32 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
PubChem CID164682415
Molecular FormulaC13H16F9NO4S
Molecular Weight453.32 g/mol
Exact Mass453.07
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16F9NO4S/c1-9(2,3)27-8(25)23-6(7(24)26-4)5-28-13(21,22)11(16,17)10(14,15)12(18,19)20/h6H,5H2,1-4H3,(H,23,25)
InChIKeyBHABQOMVFIWNLL-UHFFFAOYSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate (CID 164682415) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate is COC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate?
The InChIKey is BHABQOMVFIWNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9NO4S/c1-9(2,3)27-8(25)23-6(7(24)26-4)5-28-13(21,22)11(16,17)10(14,15)12(18,19)20/h6H,5H2,1-4H3,(H,23,25).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate has a molecular weight of 453.32 g/mol, XLogP of 4.21, 7 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]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate is sourced from PubChem (CID 164682415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).