4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid

C13H15NO4 — CID 167741837

IUPAC4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid
SMILESCC(=O)N1CCO[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H15NO4/c1-9(15)14-6-7-18-12(8-14)10-2-4-11(5-3-10)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyBUWREXYKNSTYFM-GFCCVEGCSA-N
MW249.27 g/mol
LogP1.30
Rot. Bonds2

About 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid

4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid (PubChem CID 167741837) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid
PubChem CID167741837
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid
SMILESCC(=O)N1CCO[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H15NO4/c1-9(15)14-6-7-18-12(8-14)10-2-4-11(5-3-10)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyBUWREXYKNSTYFM-GFCCVEGCSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-ethylphenyl)morpholin-4-yl]ethanone
CID 71684128
2-(4-aminophenyl)morpholine-4-carboxylic acid
CID 66705901
1-[(3S)-3-[(2R)-2-(4-fluorophenyl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 94037830
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
1-[4-(2-pyridin-4-ylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 110102575
(2-phenylmorpholin-4-yl)-(4-propan-2-ylphenyl)methanone
CID 84510718
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
(2S)-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66862110
1-phenyl-3-[4-(2-phenylmorpholine-4-carbonyl)phenyl]urea
CID 71898747
[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134770
4-[2-(3-fluorophenyl)morpholine-4-carbonyl]benzoic acid
CID 119183981
1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
CID 60951251

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid (CID 167741837) is 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid is CC(=O)N1CCO[C@@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid?
The InChIKey is BUWREXYKNSTYFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)14-6-7-18-12(8-14)10-2-4-11(5-3-10)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m1/s1.
What are the key properties of 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid?
4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid is sourced from PubChem (CID 167741837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).