3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid

C19H20N2O3 — CID 124984055

IUPAC3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCC(=O)N1CC[C@@H](Cc2ccc(-c3cccc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C19H20N2O3/c1-13(22)21-8-7-15(12-21)9-14-5-6-18(20-11-14)16-3-2-4-17(10-16)19(23)24/h2-6,10-11,15H,7-9,12H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyNICDTRBLPXDHRY-HNNXBMFYSA-N
MW324.38 g/mol
LogP2.86
Rot. Bonds4

About 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid

3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 124984055) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID124984055
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCC(=O)N1CC[C@@H](Cc2ccc(-c3cccc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C19H20N2O3/c1-13(22)21-8-7-15(12-21)9-14-5-6-18(20-11-14)16-3-2-4-17(10-16)19(23)24/h2-6,10-11,15H,7-9,12H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyNICDTRBLPXDHRY-HNNXBMFYSA-N
XLogP2.86
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683
1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 124994449
1-[(3R)-3-[[6-(4-methoxyphenyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95821000
3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120329
5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 110112120
4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 124983560
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125013141

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 124984055) is 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid is CC(=O)N1CC[C@@H](Cc2ccc(-c3cccc(C(=O)O)c3)nc2)C1.
What is the InChIKey of 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is NICDTRBLPXDHRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13(22)21-8-7-15(12-21)9-14-5-6-18(20-11-14)16-3-2-4-17(10-16)19(23)24/h2-6,10-11,15H,7-9,12H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 124984055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).