methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate

C12H18F3NO3 — CID 63919975

IUPACmethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(COCC(F)(F)F)(NC1CC1)C1CC1
InChIInChI=1S/C12H18F3NO3/c1-18-10(17)11(8-2-3-8,16-9-4-5-9)6-19-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyAEHNFBLUBYZBOJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.64
Rot. Bonds7

About methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 63919975) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
PubChem CID63919975
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(COCC(F)(F)F)(NC1CC1)C1CC1
InChIInChI=1S/C12H18F3NO3/c1-18-10(17)11(8-2-3-8,16-9-4-5-9)6-19-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyAEHNFBLUBYZBOJ-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2-difluoroethoxy)propanoate
CID 82006240
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-propoxyethoxy)propanoate
CID 63920027
methyl 2-cyclopropyl-2-(propylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63918602
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propanoate
CID 115942541
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(dipropylamino)propanoate
CID 63905808
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenoxy)propanoate
CID 63919019
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(2-methoxyethoxy)propoxy]propanoic acid
CID 103404934
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79327118
2-cyclopropyl-2-(cyclopropylamino)-3-[2-(3-methoxypropoxy)ethoxy]propanoic acid
CID 103180133
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate (CID 63919975) is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate is COC(=O)C(COCC(F)(F)F)(NC1CC1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is AEHNFBLUBYZBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-18-10(17)11(8-2-3-8,16-9-4-5-9)6-19-7-12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate?
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 281.27 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 63919975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).