3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole

C18H23BrN2O2 — CID 92732280

IUPAC3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
SMILESCCCc1cc([C@@H]2CCCN2Cc2cc(Br)ccc2OC)no1
InChIInChI=1S/C18H23BrN2O2/c1-3-5-15-11-16(20-23-15)17-6-4-9-21(17)12-13-10-14(19)7-8-18(13)22-2/h7-8,10-11,17H,3-6,9,12H2,1-2H3/t17-/m0/s1
InChIKeyXPXVLDGCRYUMRG-KRWDZBQOSA-N
MW379.30 g/mol
LogP4.74
Rot. Bonds6

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

3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole (PubChem CID 92732280) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
PubChem CID92732280
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
SMILESCCCc1cc([C@@H]2CCCN2Cc2cc(Br)ccc2OC)no1
InChIInChI=1S/C18H23BrN2O2/c1-3-5-15-11-16(20-23-15)17-6-4-9-21(17)12-13-10-14(19)7-8-18(13)22-2/h7-8,10-11,17H,3-6,9,12H2,1-2H3/t17-/m0/s1
InChIKeyXPXVLDGCRYUMRG-KRWDZBQOSA-N
XLogP4.74
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809530
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809492
3-[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809446
3-[1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809397
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
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92732080
3-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809513
3-[1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 47001732
5-propyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 46366481
2-(3,4-dimethoxyphenyl)-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 22586753

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The IUPAC name of 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole (CID 92732280) is 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole.
What is the SMILES notation for 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The canonical SMILES for 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole is CCCc1cc([C@@H]2CCCN2Cc2cc(Br)ccc2OC)no1.
What is the InChIKey of 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The InChIKey is XPXVLDGCRYUMRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-3-5-15-11-16(20-23-15)17-6-4-9-21(17)12-13-10-14(19)7-8-18(13)22-2/h7-8,10-11,17H,3-6,9,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole?
3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole has a molecular weight of 379.30 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole is sourced from PubChem (CID 92732280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).