(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid

C12H11BrFNO4 — CID 124513317

IUPAC(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-8-3-7(4-9(14)5-8)11(16)15-1-2-19-6-10(15)12(17)18/h3-5,10H,1-2,6H2,(H,17,18)/t10-/m1/s1
InChIKeyBPWBFFYHHRYSNU-SNVBAGLBSA-N
MW332.13 g/mol
LogP1.51
Rot. Bonds2

About (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid

(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid (PubChem CID 124513317) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
PubChem CID124513317
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-8-3-7(4-9(14)5-8)11(16)15-1-2-19-6-10(15)12(17)18/h3-5,10H,1-2,6H2,(H,17,18)/t10-/m1/s1
InChIKeyBPWBFFYHHRYSNU-SNVBAGLBSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
CID 115670141
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
(3R)-4-(5-bromofuran-3-carbonyl)morpholine-3-carboxylic acid
CID 125118869
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
CID 125133549
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
4-(6-bromopyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 66462467
4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 104852956

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid (CID 124513317) is (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid is O=C(O)[C@H]1COCCN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid?
The InChIKey is BPWBFFYHHRYSNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c13-8-3-7(4-9(14)5-8)11(16)15-1-2-19-6-10(15)12(17)18/h3-5,10H,1-2,6H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid?
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid has a molecular weight of 332.13 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 124513317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).