4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid

C13H16N2O3 — CID 43578440

IUPAC4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCCC1c1ccncc1
InChIInChI=1S/C13H16N2O3/c16-12(3-4-13(17)18)15-9-1-2-11(15)10-5-7-14-8-6-10/h5-8,11H,1-4,9H2,(H,17,18)
InChIKeySYPIQVLQDZEEOH-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.61
Rot. Bonds4

About 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid

4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid (PubChem CID 43578440) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
PubChem CID43578440
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCCC1c1ccncc1
InChIInChI=1S/C13H16N2O3/c16-12(3-4-13(17)18)15-9-1-2-11(15)10-5-7-14-8-6-10/h5-8,11H,1-4,9H2,(H,17,18)
InChIKeySYPIQVLQDZEEOH-UHFFFAOYSA-N
XLogP1.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
(1-aminocyclopropyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 65465058
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
N-methyl-N-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 94097785
2,2-dimethyl-N-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]propanamide
CID 86921275
3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 51127731
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid (CID 43578440) is 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid is O=C(O)CCC(=O)N1CCCC1c1ccncc1.
What is the InChIKey of 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid?
The InChIKey is SYPIQVLQDZEEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(3-4-13(17)18)15-9-1-2-11(15)10-5-7-14-8-6-10/h5-8,11H,1-4,9H2,(H,17,18).
What are the key properties of 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid?
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 43578440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).