4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid

C12H13NO6 — CID 107702659

IUPAC4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H13NO6/c14-8-3-7(4-9(15)5-8)11(16)13-1-2-19-6-10(13)12(17)18/h3-5,10,14-15H,1-2,6H2,(H,17,18)
InChIKeyQMSROZNVNXUASR-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.02
Rot. Bonds2

About 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid

4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid (PubChem CID 107702659) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
PubChem CID107702659
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H13NO6/c14-8-3-7(4-9(15)5-8)11(16)13-1-2-19-6-10(13)12(17)18/h3-5,10,14-15H,1-2,6H2,(H,17,18)
InChIKeyQMSROZNVNXUASR-UHFFFAOYSA-N
XLogP0.02
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
(3R)-4-(5-bromofuran-3-carbonyl)morpholine-3-carboxylic acid
CID 125118869
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
CID 125133549
(3R)-4-[3-(methoxymethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513663
(3S)-4-(1H-indole-5-carbonyl)morpholine-3-carboxylic acid
CID 124513582
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
CID 167817659
4-(6-bromopyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 66462467
4-(2-phenylpyrimidine-5-carbonyl)morpholine-3-carboxylic acid
CID 122146528

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid (CID 107702659) is 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid?
The InChIKey is QMSROZNVNXUASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-8-3-7(4-9(15)5-8)11(16)13-1-2-19-6-10(13)12(17)18/h3-5,10,14-15H,1-2,6H2,(H,17,18).
What are the key properties of 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid?
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 107702659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).