2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C13H16BrNO3 — CID 62372711

IUPAC2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCC(CO)C1
InChIInChI=1S/C13H16BrNO3/c14-11-2-1-3-12(6-11)18-9-13(17)15-5-4-10(7-15)8-16/h1-3,6,10,16H,4-5,7-9H2
InChIKeyLUBRROHFQRPSFD-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.67
Rot. Bonds4

About 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 62372711) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID62372711
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCC(CO)C1
InChIInChI=1S/C13H16BrNO3/c14-11-2-1-3-12(6-11)18-9-13(17)15-5-4-10(7-15)8-16/h1-3,6,10,16H,4-5,7-9H2
InChIKeyLUBRROHFQRPSFD-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
2-(2,4-dibromophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403399
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119486393
2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 99806002
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 9018061
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 62372711) is 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(COc1cccc(Br)c1)N1CCC(CO)C1.
What is the InChIKey of 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LUBRROHFQRPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-11-2-1-3-12(6-11)18-9-13(17)15-5-4-10(7-15)8-16/h1-3,6,10,16H,4-5,7-9H2.
What are the key properties of 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 314.18 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62372711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).