(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid

C15H18BrNO5 — CID 125151330

IUPAC(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C15H18BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h3-4,8,13H,2,5-7,9H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyITZOMMBNNWSLFB-ZDUSSCGKSA-N
MW372.22 g/mol
LogP1.70
Rot. Bonds5

About (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid (PubChem CID 125151330) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
PubChem CID125151330
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C15H18BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h3-4,8,13H,2,5-7,9H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyITZOMMBNNWSLFB-ZDUSSCGKSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid (CID 125151330) is (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid is COc1ccc(Br)cc1CCC(=O)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is ITZOMMBNNWSLFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h3-4,8,13H,2,5-7,9H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125151330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).