(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid

C13H13F3N2O4 — CID 124700161

IUPAC(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-2-1-4-18(11(9)20)7-10(19)17-5-3-8(6-17)12(21)22/h1-2,4,8H,3,5-7H2,(H,21,22)/t8-/m1/s1
InChIKeyHBRREUCVZRJLAH-MRVPVSSYSA-N
MW318.25 g/mol
LogP0.80
Rot. Bonds3

About (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid

(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 124700161) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID124700161
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-2-1-4-18(11(9)20)7-10(19)17-5-3-8(6-17)12(21)22/h1-2,4,8H,3,5-7H2,(H,21,22)/t8-/m1/s1
InChIKeyHBRREUCVZRJLAH-MRVPVSSYSA-N
XLogP0.80
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 111561298
1-[2-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97096954
1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 55956227
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
1-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
CID 56812241
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 32694378
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030591
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
1-[2-oxo-2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
CID 154833761
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97284050
N-(4-hydroxycyclohexyl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 110884955

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid (CID 124700161) is (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1.
What is the InChIKey of (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HBRREUCVZRJLAH-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)9-2-1-4-18(11(9)20)7-10(19)17-5-3-8(6-17)12(21)22/h1-2,4,8H,3,5-7H2,(H,21,22)/t8-/m1/s1.
What are the key properties of (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124700161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).