methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate

C9H16F3NO4S — CID 82902715

IUPACmethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-13(6-4-8(14)17-2)18(15,16)7-3-5-9(10,11)12/h3-7H2,1-2H3
InChIKeyBJUHPNHYSDCJGH-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.15
Rot. Bonds7

About methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate

methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (PubChem CID 82902715) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
PubChem CID82902715
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Namemethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-13(6-4-8(14)17-2)18(15,16)7-3-5-9(10,11)12/h3-7H2,1-2H3
InChIKeyBJUHPNHYSDCJGH-UHFFFAOYSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoate
CID 141668269
Ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
CID 175368877
2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 54876265
Methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54877283
Methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 54952486
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
Ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 55207544
3-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951585
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951737
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951738
3-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951739

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (CID 82902715) is methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The InChIKey is BJUHPNHYSDCJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-13(6-4-8(14)17-2)18(15,16)7-3-5-9(10,11)12/h3-7H2,1-2H3.
What are the key properties of methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate has a molecular weight of 291.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is sourced from PubChem (CID 82902715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).