5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C21H16BrNO3 — CID 139746967

IUPAC5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(Br)cc2)cc1)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C21H16BrNO3/c22-16-7-5-14(6-8-16)13-1-3-15(4-2-13)20(24)19-10-9-18-17(21(25)26)11-12-23(18)19/h1-10,17H,11-12H2,(H,25,26)
InChIKeyAOMZJENYOCPPOM-UHFFFAOYSA-N
MW410.27 g/mol
LogP4.72
Rot. Bonds4

About 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 139746967) has the molecular formula C21H16BrNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID139746967
Molecular FormulaC21H16BrNO3
Molecular Weight410.27 g/mol
Exact Mass409.03
IUPAC Name5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(Br)cc2)cc1)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C21H16BrNO3/c22-16-7-5-14(6-8-16)13-1-3-15(4-2-13)20(24)19-10-9-18-17(21(25)26)11-12-23(18)19/h1-10,17H,11-12H2,(H,25,26)
InChIKeyAOMZJENYOCPPOM-UHFFFAOYSA-N
XLogP4.72
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746953
5-(5-methylthiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 21331536
5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487072
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 59810192
5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 154367326
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium
CID 42609603
5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861319
5-benzoyl-N-(2-bromo-4-methylphenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861336
copper(1+);dichlorotin;5-(4-ethynoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;bis(5-(4-ethynoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid);oxido(trioxo)technetium;technetium-99
CID 159738399
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 139746967) is 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is O=C(c1ccc(-c2ccc(Br)cc2)cc1)c1ccc2n1CCC2C(=O)O.
What is the InChIKey of 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is AOMZJENYOCPPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO3/c22-16-7-5-14(6-8-16)13-1-3-15(4-2-13)20(24)19-10-9-18-17(21(25)26)11-12-23(18)19/h1-10,17H,11-12H2,(H,25,26).
What are the key properties of 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 410.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 139746967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).