1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C17H18N2O4 — CID 78086001

IUPAC1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC(C(=O)O)C(c3ccncc3)C2)c(C)o1
InChIInChI=1S/C17H18N2O4/c1-10-7-13(11(2)23-10)16(20)19-8-14(15(9-19)17(21)22)12-3-5-18-6-4-12/h3-7,14-15H,8-9H2,1-2H3,(H,21,22)
InChIKeyPXBNXDQOBUWMHA-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.23
Rot. Bonds3

About 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 78086001) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID78086001
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC(C(=O)O)C(c3ccncc3)C2)c(C)o1
InChIInChI=1S/C17H18N2O4/c1-10-7-13(11(2)23-10)16(20)19-8-14(15(9-19)17(21)22)12-3-5-18-6-4-12/h3-7,14-15H,8-9H2,1-2H3,(H,21,22)
InChIKeyPXBNXDQOBUWMHA-UHFFFAOYSA-N
XLogP2.23
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896892
N-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
CID 47067173
(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668567
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 167913034
(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283474
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70774229
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 78086001) is 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CC(C(=O)O)C(c3ccncc3)C2)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PXBNXDQOBUWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-7-13(11(2)23-10)16(20)19-8-14(15(9-19)17(21)22)12-3-5-18-6-4-12/h3-7,14-15H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 78086001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).