3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine

C14H18BrNO2 — CID 116870863

IUPAC3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine
SMILESCOc1ccc(Br)cc1C1(C2CCNC2)COC1
InChIInChI=1S/C14H18BrNO2/c1-17-13-3-2-11(15)6-12(13)14(8-18-9-14)10-4-5-16-7-10/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyPXZJPXZKHSVAPX-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.34
Rot. Bonds3

About 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine

3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine (PubChem CID 116870863) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine.

Molecular Properties

Compound Name3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine
PubChem CID116870863
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine
SMILESCOc1ccc(Br)cc1C1(C2CCNC2)COC1
InChIInChI=1S/C14H18BrNO2/c1-17-13-3-2-11(15)6-12(13)14(8-18-9-14)10-4-5-16-7-10/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyPXZJPXZKHSVAPX-UHFFFAOYSA-N
XLogP2.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]pyrrolidine
CID 116870870
3-(5-bromo-2-methoxyphenyl)-3-methoxyoxetane
CID 116875930
3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine
CID 115062858
3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine
CID 116870954
3-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine
CID 83693943
3-[3-(2,5-difluoro-4-methoxyphenyl)oxetan-3-yl]azetidine
CID 116870765
N-(5-bromo-2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63006028
3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]-2,2-dimethylpropan-1-amine
CID 116870417
3-[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]azetidine
CID 116870718
[1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874725
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297828
4-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)piperidine
CID 79321574

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine?
The IUPAC name of 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine (CID 116870863) is 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine.
What is the SMILES notation for 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine?
The canonical SMILES for 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine is COc1ccc(Br)cc1C1(C2CCNC2)COC1.
What is the InChIKey of 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine?
The InChIKey is PXZJPXZKHSVAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-17-13-3-2-11(15)6-12(13)14(8-18-9-14)10-4-5-16-7-10/h2-3,6,10,16H,4-5,7-9H2,1H3.
What are the key properties of 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine?
3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine has a molecular weight of 312.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine is sourced from PubChem (CID 116870863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).