ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate

C11H18F3NO3 — CID 106523321

IUPACethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CCCO1)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-17-9(16)10(2,11(12,13)14)15-7-8-5-4-6-18-8/h8,15H,3-7H2,1-2H3
InChIKeyBDULQJVAUUONJB-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.64
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate

ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate (PubChem CID 106523321) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate
PubChem CID106523321
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CCCO1)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-17-9(16)10(2,11(12,13)14)15-7-8-5-4-6-18-8/h8,15H,3-7H2,1-2H3
InChIKeyBDULQJVAUUONJB-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4,4-difluoropyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
CID 174931825
Ethyl 2-(difluoromethyl)pyrrolidine-2-carboxylate
CID 12171072
Ethyl 2-Trifluoromethyl-pyrrolidine-2-carboxylate
CID 50998646
3,3,3-Trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 79790343
3,3,3-Trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid
CID 79791816
ethyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 95212008
ethyl (2R)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 95212009
3,3,3-Trifluoro-2-methyl-2-[(5-methyloxolan-2-yl)methylamino]propanoic acid
CID 103135999
3,3-Difluoro-5-[[3-(2-methylpropoxy)propylamino]methyl]oxolan-2-one
CID 105677335
5-[[(1-Ethoxy-3-methylbutan-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 105807258
3,3-Difluoro-5-[(5-methoxypentylamino)methyl]oxolan-2-one
CID 105934656
3,3-Difluoro-5-[(4-propan-2-yloxybutylamino)methyl]oxolan-2-one
CID 106009932

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate (CID 106523321) is ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate is CCOC(=O)C(C)(NCC1CCCO1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate?
The InChIKey is BDULQJVAUUONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-3-17-9(16)10(2,11(12,13)14)15-7-8-5-4-6-18-8/h8,15H,3-7H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate?
ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate has a molecular weight of 269.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoate is sourced from PubChem (CID 106523321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).