3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid

C13H17F3N2O3 — CID 114490432

IUPAC3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C13H17F3N2O3/c1-12(10(19)20)4-7-18(8-12)11(21)17-5-2-9(3-6-17)13(14,15)16/h2H,3-8H2,1H3,(H,19,20)
InChIKeySOIWTUVVNXTAOC-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.10
Rot. Bonds1

About 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 114490432) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID114490432
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C13H17F3N2O3/c1-12(10(19)20)4-7-18(8-12)11(21)17-5-2-9(3-6-17)13(14,15)16/h2H,3-8H2,1H3,(H,19,20)
InChIKeySOIWTUVVNXTAOC-UHFFFAOYSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 113368457
1-(3,5-dioxopiperazine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 66061829
1-[4-(dimethylamino)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149105
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65282949
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
3-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256395
1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166354
3-ethyl-1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114411809
2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
CID 114490393
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 154832968
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid (CID 114490432) is 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N2CC=C(C(F)(F)F)CC2)C1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SOIWTUVVNXTAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-12(10(19)20)4-7-18(8-12)11(21)17-5-2-9(3-6-17)13(14,15)16/h2H,3-8H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114490432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).