methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate

C11H18F3NO4S — CID 107778697

IUPACmethyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c1-19-9(16)6-10(3-4-10)7-20(17,18)8(2-5-15)11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyWRVURNLNWGRMBK-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.02
Rot. Bonds7

About methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778697) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate
PubChem CID107778697
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c1-19-9(16)6-10(3-4-10)7-20(17,18)8(2-5-15)11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyWRVURNLNWGRMBK-UHFFFAOYSA-N
XLogP1.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

Methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate
CID 107776766
Methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777359
Methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777383
Methyl 2-[1-[[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylmethyl]cyclopropyl]acetate
CID 107778707
Methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000385
Methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate
CID 65492432
Methyl 2-[1-[(1-amino-1-oxobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate
CID 107776583
Methyl 2-[1-(3-aminobutan-2-ylsulfonylmethyl)cyclopropyl]acetate
CID 107778183
Methyl 2-[1-[2-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate
CID 107778184
Methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate
CID 107778187
Methyl 2-[1-(3-aminopropylsulfonylmethyl)cyclopropyl]acetate
CID 107778200
Methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate
CID 107778208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate (CID 107778697) is methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)C(CCN)C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate?
The InChIKey is WRVURNLNWGRMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-19-9(16)6-10(3-4-10)7-20(17,18)8(2-5-15)11(12,13)14/h8H,2-7,15H2,1H3.
What are the key properties of methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate has a molecular weight of 317.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).