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

C14H16F3NO3 — CID 79370569

IUPAC2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-9-12(13(19)20)6-7-18(9)8-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyBIRGMTGZJUZEHM-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.88
Rot. Bonds4

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

2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 79370569) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID79370569
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-9-12(13(19)20)6-7-18(9)8-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyBIRGMTGZJUZEHM-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 79370569) is 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BIRGMTGZJUZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-9-12(13(19)20)6-7-18(9)8-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,9,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79370569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).