2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

C15H20BrNO3 — CID 71998567

IUPAC2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)C(C)Oc2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO3/c1-11(20-14-5-3-4-13(16)8-14)15(18)17-7-6-12(9-17)10-19-2/h3-5,8,11-12H,6-7,9-10H2,1-2H3
InChIKeyMPMYIRYDKNSGTP-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.71
Rot. Bonds5

About 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 71998567) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID71998567
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)C(C)Oc2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO3/c1-11(20-14-5-3-4-13(16)8-14)15(18)17-7-6-12(9-17)10-19-2/h3-5,8,11-12H,6-7,9-10H2,1-2H3
InChIKeyMPMYIRYDKNSGTP-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115746672
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
CID 124692166
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride
CID 119412168

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one (CID 71998567) is 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one is COCC1CCN(C(=O)C(C)Oc2cccc(Br)c2)C1.
What is the InChIKey of 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MPMYIRYDKNSGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11(20-14-5-3-4-13(16)8-14)15(18)17-7-6-12(9-17)10-19-2/h3-5,8,11-12H,6-7,9-10H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 342.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71998567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).