3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole

C17H21BrN2O — CID 50809530

IUPAC3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
SMILESCCCc1cc(C2CCCN2Cc2ccccc2Br)no1
InChIInChI=1S/C17H21BrN2O/c1-2-6-14-11-16(19-21-14)17-9-5-10-20(17)12-13-7-3-4-8-15(13)18/h3-4,7-8,11,17H,2,5-6,9-10,12H2,1H3
InChIKeyBKTLZDCPYPSULI-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.73
Rot. Bonds5

About 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole

3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole (PubChem CID 50809530) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
PubChem CID50809530
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
SMILESCCCc1cc(C2CCCN2Cc2ccccc2Br)no1
InChIInChI=1S/C17H21BrN2O/c1-2-6-14-11-16(19-21-14)17-9-5-10-20(17)12-13-7-3-4-8-15(13)18/h3-4,7-8,11,17H,2,5-6,9-10,12H2,1H3
InChIKeyBKTLZDCPYPSULI-UHFFFAOYSA-N
XLogP4.73
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809397
3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92732280
3-[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809446
3-[(2R)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92502965
3-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92503010
3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92732080
5-propyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 46366481
3-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809513
2-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732581
3-[1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 47001732
3-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893943
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893944

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The IUPAC name of 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole (CID 50809530) is 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole is CCCc1cc(C2CCCN2Cc2ccccc2Br)no1.
What is the InChIKey of 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The InChIKey is BKTLZDCPYPSULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-2-6-14-11-16(19-21-14)17-9-5-10-20(17)12-13-7-3-4-8-15(13)18/h3-4,7-8,11,17H,2,5-6,9-10,12H2,1H3.
What are the key properties of 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole has a molecular weight of 349.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole is sourced from PubChem (CID 50809530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).