4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid

C18H19NO4 — CID 75516621

IUPAC4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCCC2c2ccco2)cc1
InChIInChI=1S/C18H19NO4/c20-17(10-7-13-5-8-14(9-6-13)18(21)22)19-11-1-3-15(19)16-4-2-12-23-16/h2,4-6,8-9,12,15H,1,3,7,10-11H2,(H,21,22)
InChIKeyQJRKHNDGXABWSW-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.27
Rot. Bonds5

About 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 75516621) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID75516621
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCCC2c2ccco2)cc1
InChIInChI=1S/C18H19NO4/c20-17(10-7-13-5-8-14(9-6-13)18(21)22)19-11-1-3-15(19)16-4-2-12-23-16/h2,4-6,8-9,12,15H,1,3,7,10-11H2,(H,21,22)
InChIKeyQJRKHNDGXABWSW-UHFFFAOYSA-N
XLogP3.27
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 124701060
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
2-(3,4-dimethoxyphenyl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 20895626
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
3-[2-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 97126401
3-[2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 72876827
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
trans-(1R,2R)-2-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 99851614
1-[2-(furan-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131897278
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]propan-1-one
CID 74242169
1-[2-(furan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51346068

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid (CID 75516621) is 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N2CCCC2c2ccco2)cc1.
What is the InChIKey of 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is QJRKHNDGXABWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-17(10-7-13-5-8-14(9-6-13)18(21)22)19-11-1-3-15(19)16-4-2-12-23-16/h2,4-6,8-9,12,15H,1,3,7,10-11H2,(H,21,22).
What are the key properties of 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 75516621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).