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

C12H16F7NO4S — CID 164682414

IUPACmethyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16F7NO4S/c1-9(2,3)24-8(22)20-6(7(21)23-4)5-25-12(18,19)10(13,14)11(15,16)17/h6H,5H2,1-4H3,(H,20,22)
InChIKeyGBYNGOOEVSKSSK-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.58
Rot. Bonds6

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

methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 164682414) has the molecular formula C12H16F7NO4S and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID164682414
Molecular FormulaC12H16F7NO4S
Molecular Weight403.32 g/mol
Exact Mass403.07
IUPAC Namemethyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16F7NO4S/c1-9(2,3)24-8(22)20-6(7(21)23-4)5-25-12(18,19)10(13,14)11(15,16)17/h6H,5H2,1-4H3,(H,20,22)
InChIKeyGBYNGOOEVSKSSK-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate
CID 132515379
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-3-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10267444

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 164682414) is methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GBYNGOOEVSKSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO4S/c1-9(2,3)24-8(22)20-6(7(21)23-4)5-25-12(18,19)10(13,14)11(15,16)17/h6H,5H2,1-4H3,(H,20,22).
What are the key properties of methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 403.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 164682414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).