2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid

C15H20BrNO4 — CID 136555576

IUPAC2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid
SMILESCOCC1(C)CN(C(C(=O)O)c2cccc(Br)c2)CCO1
InChIInChI=1S/C15H20BrNO4/c1-15(10-20-2)9-17(6-7-21-15)13(14(18)19)11-4-3-5-12(16)8-11/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyIAKGYKRUJHPCLG-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.31
Rot. Bonds5

About 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid

2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid (PubChem CID 136555576) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid
PubChem CID136555576
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid
SMILESCOCC1(C)CN(C(C(=O)O)c2cccc(Br)c2)CCO1
InChIInChI=1S/C15H20BrNO4/c1-15(10-20-2)9-17(6-7-21-15)13(14(18)19)11-4-3-5-12(16)8-11/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyIAKGYKRUJHPCLG-UHFFFAOYSA-N
XLogP2.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid (CID 136555576) is 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid is COCC1(C)CN(C(C(=O)O)c2cccc(Br)c2)CCO1.
What is the InChIKey of 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid?
The InChIKey is IAKGYKRUJHPCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(10-20-2)9-17(6-7-21-15)13(14(18)19)11-4-3-5-12(16)8-11/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid?
2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid has a molecular weight of 358.23 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid is sourced from PubChem (CID 136555576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).