4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

C14H16F3NO3 — CID 65065655

IUPAC4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2ccccc2OC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-9-6-18(8-11(9)13(19)20)7-10-4-2-3-5-12(10)21-14(15,16)17/h2-5,9,11H,6-8H2,1H3,(H,19,20)
InChIKeyNLFCKINQOKJOFB-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.74
Rot. Bonds4

About 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 65065655) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID65065655
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2ccccc2OC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-9-6-18(8-11(9)13(19)20)7-10-4-2-3-5-12(10)21-14(15,16)17/h2-5,9,11H,6-8H2,1H3,(H,19,20)
InChIKeyNLFCKINQOKJOFB-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
(3S,4S)-1-[(3-bromo-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120695
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65065652
(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257
(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 77080098
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aR,6aS)-5-(2-methoxyethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905915

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 65065655) is 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is CC1CN(Cc2ccccc2OC(F)(F)F)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NLFCKINQOKJOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-9-6-18(8-11(9)13(19)20)7-10-4-2-3-5-12(10)21-14(15,16)17/h2-5,9,11H,6-8H2,1H3,(H,19,20).
What are the key properties of 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).