(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

C15H15F3N2O4 — CID 72898205

IUPAC(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)C[C@H]1C1CC1
InChIInChI=1S/C15H15F3N2O4/c16-15(17,18)11-4-3-8(12(21)19-11)13(22)20-5-9(7-1-2-7)10(6-20)14(23)24/h3-4,7,9-10H,1-2,5-6H2,(H,19,21)(H,23,24)/t9-,10+/m0/s1
InChIKeyMUXRNZQFHXQVRS-VHSXEESVSA-N
MW344.29 g/mol
LogP1.58
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 72898205) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID72898205
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)C[C@H]1C1CC1
InChIInChI=1S/C15H15F3N2O4/c16-15(17,18)11-4-3-8(12(21)19-11)13(22)20-5-9(7-1-2-7)10(6-20)14(23)24/h3-4,7,9-10H,1-2,5-6H2,(H,19,21)(H,23,24)/t9-,10+/m0/s1
InChIKeyMUXRNZQFHXQVRS-VHSXEESVSA-N
XLogP1.58
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 79403200
3-(3-hydroxyazetidine-1-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 63104545
3-(3,5-dimethylpiperazine-1-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 122147899
1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63032313
3-(4-hydroxypiperidine-1-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 43416114
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one;hydrochloride
CID 120748597
6-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-2-one
CID 56862466
3-(3-anilinopyrrolidine-1-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 154798042
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 72898205) is (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MUXRNZQFHXQVRS-VHSXEESVSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c16-15(17,18)11-4-3-8(12(21)19-11)13(22)20-5-9(7-1-2-7)10(6-20)14(23)24/h3-4,7,9-10H,1-2,5-6H2,(H,19,21)(H,23,24)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 344.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72898205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).