(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid

C13H16F3NO2 — CID 57150554

IUPAC(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CC(C2=CCC(C(F)(F)F)C=C2)CN1C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-8-6-10(7-17(8)12(18)19)9-2-4-11(5-3-9)13(14,15)16/h2-4,8,10-11H,5-7H2,1H3,(H,18,19)/t8-,10?,11?/m1/s1
InChIKeyREPQFNXOAMPYSA-MFAVDMRSSA-N
MW275.27 g/mol
LogP3.44
Rot. Bonds1

About (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid

(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 57150554) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID57150554
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CC(C2=CCC(C(F)(F)F)C=C2)CN1C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-8-6-10(7-17(8)12(18)19)9-2-4-11(5-3-9)13(14,15)16/h2-4,8,10-11H,5-7H2,1H3,(H,18,19)/t8-,10?,11?/m1/s1
InChIKeyREPQFNXOAMPYSA-MFAVDMRSSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid (CID 57150554) is (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid is C[C@@H]1CC(C2=CCC(C(F)(F)F)C=C2)CN1C(=O)O.
What is the InChIKey of (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is REPQFNXOAMPYSA-MFAVDMRSSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8-6-10(7-17(8)12(18)19)9-2-4-11(5-3-9)13(14,15)16/h2-4,8,10-11H,5-7H2,1H3,(H,18,19)/t8-,10?,11?/m1/s1.
What are the key properties of (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid?
(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57150554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).