2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid

C13H13Br2NO4 — CID 107971589

IUPAC2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO4/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-7-11(16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18)
InChIKeyZSZIUMPOUZJCCD-UHFFFAOYSA-N
MW407.06 g/mol
LogP2.53
Rot. Bonds3

About 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid

2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid (PubChem CID 107971589) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
PubChem CID107971589
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO4/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-7-11(16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18)
InChIKeyZSZIUMPOUZJCCD-UHFFFAOYSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 124572821
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
CID 124572832
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
CID 95711799
(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832498
2-[4-(2,5-dihydroxybenzoyl)morpholin-3-yl]acetic acid
CID 107721744
2-[4-(2-bromo-3-methylbenzoyl)morpholin-3-yl]acetic acid
CID 107981509
2-[(3R)-4-(3-fluoro-4-methoxybenzoyl)morpholin-3-yl]acetic acid
CID 129381420
2-[4-(1-propan-2-ylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 56909134
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid (CID 107971589) is 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid is O=C(O)CC1COCCN1C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid?
The InChIKey is ZSZIUMPOUZJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-7-11(16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid?
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid has a molecular weight of 407.06 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 107971589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).