5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C15H13NO3 — CID 3826

IUPAC5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
InChIKeyOZWKMVRBQXNZKK-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.29
Rot. Bonds3

About 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 3826) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID3826
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
InChIKeyOZWKMVRBQXNZKK-UHFFFAOYSA-N
XLogP2.29
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(+)-Ketorolac
CID 181818
Tolmetin sodium dihydrate
CID 23677829
Ketorolac tromethamine, (R)-
CID 6604122
(-)-Ketorolac
CID 181817
4-Hydroxyketorolac
CID 3082630
Anirolac
CID 47975
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44157522
Sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate
CID 25102583

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 3826) is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O.
What is the InChIKey of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is OZWKMVRBQXNZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19).
What are the key properties of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 3826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).