tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate

C10H18F3NO4S — CID 103372601

IUPACtert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-9(2,3)18-8(15)6-19(16,17)5-7(4-14)10(11,12)13/h7H,4-6,14H2,1-3H3
InChIKeyJIFBUTIHYPMJET-UHFFFAOYSA-N
MW305.32 g/mol
LogP0.88
Rot. Bonds5

About tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate

tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate (PubChem CID 103372601) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate
PubChem CID103372601
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Nametert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-9(2,3)18-8(15)6-19(16,17)5-7(4-14)10(11,12)13/h7H,4-6,14H2,1-3H3
InChIKeyJIFBUTIHYPMJET-UHFFFAOYSA-N
XLogP0.88
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(3-amino-2-ethoxypropyl)sulfonylacetate
CID 116688168
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
CID 116687671
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
tert-butyl 2-ethenylsulfonylacetate
CID 119031248
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate (CID 103372601) is tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)CC(CN)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate?
The InChIKey is JIFBUTIHYPMJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-9(2,3)18-8(15)6-19(16,17)5-7(4-14)10(11,12)13/h7H,4-6,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate?
tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate has a molecular weight of 305.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate is sourced from PubChem (CID 103372601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).