1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

C16H16N2O3 — CID 63031103

IUPAC1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(-n3cccc3)c2)C1
InChIInChI=1S/C16H16N2O3/c19-15(18-9-6-13(11-18)16(20)21)12-4-3-5-14(10-12)17-7-1-2-8-17/h1-5,7-8,10,13H,6,9,11H2,(H,20,21)
InChIKeyPPJPYUYDDHZXJQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.02
Rot. Bonds3

About 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031103) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63031103
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(-n3cccc3)c2)C1
InChIInChI=1S/C16H16N2O3/c19-15(18-9-6-13(11-18)16(20)21)12-4-3-5-14(10-12)17-7-1-2-8-17/h1-5,7-8,10,13H,6,9,11H2,(H,20,21)
InChIKeyPPJPYUYDDHZXJQ-UHFFFAOYSA-N
XLogP2.02
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxamide
CID 39314575
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45341241
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 119164521
(4-phenylmethoxypiperidin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 55460591
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid (CID 63031103) is 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc(-n3cccc3)c2)C1.
What is the InChIKey of 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PPJPYUYDDHZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(18-9-6-13(11-18)16(20)21)12-4-3-5-14(10-12)17-7-1-2-8-17/h1-5,7-8,10,13H,6,9,11H2,(H,20,21).
What are the key properties of 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).