2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C11H18F3NO2 — CID 83219079

IUPAC2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC1CCC(C)N1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-3-8-5-4-7(2)15(8)6-9(10(16)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyYMBLXLDYMDOBKF-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.51
Rot. Bonds4

About 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 83219079) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID83219079
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC1CCC(C)N1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-3-8-5-4-7(2)15(8)6-9(10(16)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyYMBLXLDYMDOBKF-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)butanoic acid
CID 83221433
(2S)-1-(2-ethyl-5-methylpyrrolidin-1-yl)propan-2-amine
CID 103934796
2-[(3-ethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80997073
1-(2,2-dimethoxyethyl)-2-ethyl-5-methylpyrrolidine
CID 83220743
2-(2-ethyl-5-methylpyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107521951
2-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbutanoic acid
CID 83221596
benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
CID 106484384
2-(2-ethyl-5-methylpyrrolidin-1-yl)butanoic acid
CID 83219071
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 83221191
1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine
CID 83218678
3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile
CID 83228008
3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid
CID 80996752

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 83219079) is 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is CCC1CCC(C)N1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is YMBLXLDYMDOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-3-8-5-4-7(2)15(8)6-9(10(16)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 83219079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).