4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid

C15H18BrNO5 — CID 119239305

IUPAC4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
SMILESCc1ccc(OC(C)C(=O)N2CCOC(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C15H18BrNO5/c1-9-3-4-12(11(16)7-9)22-10(2)14(18)17-5-6-21-13(8-17)15(19)20/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyPODGGZWQPCTKJB-UHFFFAOYSA-N
MW372.22 g/mol
LogP1.84
Rot. Bonds4

About 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid

4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid (PubChem CID 119239305) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
PubChem CID119239305
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
SMILESCc1ccc(OC(C)C(=O)N2CCOC(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C15H18BrNO5/c1-9-3-4-12(11(16)7-9)22-10(2)14(18)17-5-6-21-13(8-17)15(19)20/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyPODGGZWQPCTKJB-UHFFFAOYSA-N
XLogP1.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(2S)-2-(2-chloro-5-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 129468435
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
4-[2-(3-cyanophenoxy)propanoyl]morpholine-2-carboxylic acid
CID 154750600
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 78898422
4-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]morpholine-2-carboxylic acid
CID 119239108
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
3-bromo-4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzaldehyde
CID 60643504
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 119662092

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid (CID 119239305) is 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid is Cc1ccc(OC(C)C(=O)N2CCOC(C(=O)O)C2)c(Br)c1.
What is the InChIKey of 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is PODGGZWQPCTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-9-3-4-12(11(16)7-9)22-10(2)14(18)17-5-6-21-13(8-17)15(19)20/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid?
4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).