2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid

C15H16N4O4 — CID 95711799

IUPAC2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COCCN1C(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C15H16N4O4/c20-14(21)7-13-8-23-6-5-19(13)15(22)11-1-3-12(4-2-11)18-9-16-17-10-18/h1-4,9-10,13H,5-8H2,(H,20,21)/t13-/m1/s1
InChIKeyVPPXSNYZVCDGTD-CYBMUJFWSA-N
MW316.32 g/mol
LogP0.58
Rot. Bonds4

About 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid

2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid (PubChem CID 95711799) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
PubChem CID95711799
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COCCN1C(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C15H16N4O4/c20-14(21)7-13-8-23-6-5-19(13)15(22)11-1-3-12(4-2-11)18-9-16-17-10-18/h1-4,9-10,13H,5-8H2,(H,20,21)/t13-/m1/s1
InChIKeyVPPXSNYZVCDGTD-CYBMUJFWSA-N
XLogP0.58
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)morpholin-3-yl]acetic acid
CID 107971589
2-[(3R)-4-[4-(phenoxymethyl)benzoyl]morpholin-3-yl]acetic acid
CID 129469768
2-[(3S)-4-(4-pyridin-3-yloxybenzoyl)morpholin-3-yl]acetic acid
CID 129469711
2-[(3R)-4-(1-phenyl-1,2,4-triazole-3-carbonyl)morpholin-3-yl]acetic acid
CID 129469902
2-[(3R)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]morpholin-3-yl]acetic acid
CID 95728578
2-[(3R)-4-(3-fluoro-4-methoxybenzoyl)morpholin-3-yl]acetic acid
CID 129381420
2-[(3S)-4-(6-phenylmethoxypyridine-3-carbonyl)morpholin-3-yl]acetic acid
CID 129469980
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
2-[4-(1-propan-2-ylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 56909134
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid (CID 95711799) is 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid is O=C(O)C[C@@H]1COCCN1C(=O)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid?
The InChIKey is VPPXSNYZVCDGTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-14(21)7-13-8-23-6-5-19(13)15(22)11-1-3-12(4-2-11)18-9-16-17-10-18/h1-4,9-10,13H,5-8H2,(H,20,21)/t13-/m1/s1.
What are the key properties of 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid?
2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid has a molecular weight of 316.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 95711799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).