(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C14H14F3NO4 — CID 124692692

IUPAC(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO4/c1-13(12(20)21)6-7-18(8-13)11(19)9-2-4-10(5-3-9)22-14(15,16)17/h2-5H,6-8H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyKQVFMMGTZOUBEO-CYBMUJFWSA-N
MW317.26 g/mol
LogP2.52
Rot. Bonds3

About (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid

(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124692692) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124692692
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO4/c1-13(12(20)21)6-7-18(8-13)11(19)9-2-4-10(5-3-9)22-14(15,16)17/h2-5H,6-8H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyKQVFMMGTZOUBEO-CYBMUJFWSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257401
3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 154845457
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
CID 119256662
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 124692692) is (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KQVFMMGTZOUBEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-13(12(20)21)6-7-18(8-13)11(19)9-2-4-10(5-3-9)22-14(15,16)17/h2-5H,6-8H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124692692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).