(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H19FN2O5 — CID 70720006

IUPAC(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c(OC)n1
InChIInChI=1S/C19H19FN2O5/c1-26-16-7-6-13(17(21-16)27-2)18(23)22-9-14(15(10-22)19(24)25)11-4-3-5-12(20)8-11/h3-8,14-15H,9-10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyOXJDXKVLTKXPMR-LSDHHAIUSA-N
MW374.37 g/mol
LogP2.18
Rot. Bonds5

About (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70720006) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70720006
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c(OC)n1
InChIInChI=1S/C19H19FN2O5/c1-26-16-7-6-13(17(21-16)27-2)18(23)22-9-14(15(10-22)19(24)25)11-4-3-5-12(20)8-11/h3-8,14-15H,9-10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyOXJDXKVLTKXPMR-LSDHHAIUSA-N
XLogP2.18
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 78086935
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726253
(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70765033
4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70720006) is (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c(OC)n1.
What is the InChIKey of (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OXJDXKVLTKXPMR-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19FN2O5/c1-26-16-7-6-13(17(21-16)27-2)18(23)22-9-14(15(10-22)19(24)25)11-4-3-5-12(20)8-11/h3-8,14-15H,9-10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70720006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).