(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C17H17N3O3 — CID 70761952

IUPAC(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)n1
InChIInChI=1S/C17H17N3O3/c1-11-5-4-7-15(19-11)16(21)20-9-12(13(10-20)17(22)23)14-6-2-3-8-18-14/h2-8,12-13H,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyPWJZVDAWJBYVJJ-CHWSQXEVSA-N
MW311.34 g/mol
LogP1.73
Rot. Bonds3

About (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 70761952) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID70761952
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)n1
InChIInChI=1S/C17H17N3O3/c1-11-5-4-7-15(19-11)16(21)20-9-12(13(10-20)17(22)23)14-6-2-3-8-18-14/h2-8,12-13H,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyPWJZVDAWJBYVJJ-CHWSQXEVSA-N
XLogP1.73
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-pyridin-2-yl-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 133117712
(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112556
1-methyl-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 82395989
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133123299
(3-aminoazetidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 63754551
(3aS,6aS)-2-(6-methylpyridine-2-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376720
(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70771392
2-methyl-1-(6-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 79363782
2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 167780535
(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 72880889
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 70761952) is (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is Cc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)n1.
What is the InChIKey of (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PWJZVDAWJBYVJJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-5-4-7-15(19-11)16(21)20-9-12(13(10-20)17(22)23)14-6-2-3-8-18-14/h2-8,12-13H,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70761952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).