5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C15H12BrNO3 — CID 13068179

IUPAC5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccccc1)c1c(Br)cc2n1CCC2C(=O)O
InChIInChI=1S/C15H12BrNO3/c16-11-8-12-10(15(19)20)6-7-17(12)13(11)14(18)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,19,20)
InChIKeyZNSYQDFVVYYYIZ-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.05
Rot. Bonds3

About 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13068179) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13068179
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccccc1)c1c(Br)cc2n1CCC2C(=O)O
InChIInChI=1S/C15H12BrNO3/c16-11-8-12-10(15(19)20)6-7-17(12)13(11)14(18)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,19,20)
InChIKeyZNSYQDFVVYYYIZ-UHFFFAOYSA-N
XLogP3.05
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ketorolac Tromethamine
CID 84003
Tolmetin
CID 5509
Ketorolac
CID 3826
Tolmetin Sodium
CID 23665411
(+)-Ketorolac
CID 181818
4-Hydroxyketorolac
CID 3082630
Ketorolac tromethamine, (R)-
CID 6604122
5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487063
(-)-Ketorolac
CID 181817
5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 12915914
5-(2-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487031
5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487033

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13068179) is 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is O=C(c1ccccc1)c1c(Br)cc2n1CCC2C(=O)O.
What is the InChIKey of 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is ZNSYQDFVVYYYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-11-8-12-10(15(19)20)6-7-17(12)13(11)14(18)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,19,20).
What are the key properties of 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 334.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13068179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).