1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone

C14H18BrNO2 — CID 64597175

IUPAC1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOCC1CCN(CC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-18-10-11-5-6-16(8-11)9-14(17)12-3-2-4-13(15)7-12/h2-4,7,11H,5-6,8-10H2,1H3
InChIKeyWRMVWLKMISFERM-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.60
Rot. Bonds5

About 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone

1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 64597175) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID64597175
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOCC1CCN(CC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-18-10-11-5-6-16(8-11)9-14(17)12-3-2-4-13(15)7-12/h2-4,7,11H,5-6,8-10H2,1H3
InChIKeyWRMVWLKMISFERM-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-(4-ethoxypiperidin-1-yl)ethanone
CID 61215953
1-(3-fluoro-4-methoxyphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64597987
1-(3-bromophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170629
1-(3-bromophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794567
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43227090
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)ethanone
CID 64597172
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626373
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
1-(4-fluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
1-(3-fluorophenyl)-3-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 63972803
1-(3-chlorophenyl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 61421832

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone (CID 64597175) is 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone is COCC1CCN(CC(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WRMVWLKMISFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-10-11-5-6-16(8-11)9-14(17)12-3-2-4-13(15)7-12/h2-4,7,11H,5-6,8-10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 64597175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).