1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

C23H23BrN2O2 — CID 55889332

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCCC3c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C23H23BrN2O2/c1-16-7-9-17(10-8-16)21-15-25-22(28-21)11-12-23(27)26-13-3-6-20(26)18-4-2-5-19(24)14-18/h2,4-5,7-10,14-15,20H,3,6,11-13H2,1H3
InChIKeyFANLETDDWRYSRD-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.71
Rot. Bonds5

About 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 55889332) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID55889332
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCCC3c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C23H23BrN2O2/c1-16-7-9-17(10-8-16)21-15-25-22(28-21)11-12-23(27)26-13-3-6-20(26)18-4-2-5-19(24)14-18/h2,4-5,7-10,14-15,20H,3,6,11-13H2,1H3
InChIKeyFANLETDDWRYSRD-UHFFFAOYSA-N
XLogP5.71
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55889460
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 60618845
1-(2-benzylpyrrolidin-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 24688231
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119630842
(2S)-2-[(2R)-1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 97251422
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 43041691
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
(2S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365584
N-[(3-bromophenyl)methyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 55576627
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 37334143
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (CID 55889332) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is Cc1ccc(-c2cnc(CCC(=O)N3CCCC3c3cccc(Br)c3)o2)cc1.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is FANLETDDWRYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-16-7-9-17(10-8-16)21-15-25-22(28-21)11-12-23(27)26-13-3-6-20(26)18-4-2-5-19(24)14-18/h2,4-5,7-10,14-15,20H,3,6,11-13H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 439.35 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 55889332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).