4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid

C20H22N2O3 — CID 70736736

IUPAC4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)CCc3cccnc3)C2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(8-5-16-2-1-10-21-13-16)22-11-9-17(14-22)12-15-3-6-18(7-4-15)20(24)25/h1-4,6-7,10,13,17H,5,8-9,11-12,14H2,(H,24,25)
InChIKeyWAKPDSFVRLJHDR-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.80
Rot. Bonds6

About 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 70736736) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID70736736
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)CCc3cccnc3)C2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(8-5-16-2-1-10-21-13-16)22-11-9-17(14-22)12-15-3-6-18(7-4-15)20(24)25/h1-4,6-7,10,13,17H,5,8-9,11-12,14H2,(H,24,25)
InChIKeyWAKPDSFVRLJHDR-UHFFFAOYSA-N
XLogP2.80
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 166623506
3-(2-methylpyrazol-3-yl)-1-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 118740370
4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95862686
2-hydroxy-1-[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]ethanone
CID 95841872
6-methyl-1-[3-oxo-3-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propyl]pyridin-2-one
CID 166616877
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 70736736) is 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCN(C(=O)CCc3cccnc3)C2)cc1.
What is the InChIKey of 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is WAKPDSFVRLJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(8-5-16-2-1-10-21-13-16)22-11-9-17(14-22)12-15-3-6-18(7-4-15)20(24)25/h1-4,6-7,10,13,17H,5,8-9,11-12,14H2,(H,24,25).
What are the key properties of 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 70736736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).