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

C17H23NO4 — CID 56910343

IUPAC4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCCOCCC(=O)N1CCC(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H23NO4/c1-2-22-10-8-16(19)18-9-7-14(12-18)11-13-3-5-15(6-4-13)17(20)21/h3-6,14H,2,7-12H2,1H3,(H,20,21)
InChIKeyANNKPIRNQIQJQD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.20
Rot. Bonds7

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

4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56910343) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56910343
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCCOCCC(=O)N1CCC(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H23NO4/c1-2-22-10-8-16(19)18-9-7-14(12-18)11-13-3-5-15(6-4-13)17(20)21/h3-6,14H,2,7-12H2,1H3,(H,20,21)
InChIKeyANNKPIRNQIQJQD-UHFFFAOYSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70739631
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95862686

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56910343) is 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid is CCOCCC(=O)N1CCC(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is ANNKPIRNQIQJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-22-10-8-16(19)18-9-7-14(12-18)11-13-3-5-15(6-4-13)17(20)21/h3-6,14H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56910343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).