1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid

C11H11NO5 — CID 107728109

IUPAC1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C11H11NO5/c13-8-2-1-6(3-9(8)14)10(15)12-4-7(5-12)11(16)17/h1-3,7,13-14H,4-5H2,(H,16,17)
InChIKeyDRGHLKPZPYAEAO-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.25
Rot. Bonds2

About 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid

1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid (PubChem CID 107728109) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
PubChem CID107728109
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C11H11NO5/c13-8-2-1-6(3-9(8)14)10(15)12-4-7(5-12)11(16)17/h1-3,7,13-14H,4-5H2,(H,16,17)
InChIKeyDRGHLKPZPYAEAO-UHFFFAOYSA-N
XLogP0.25
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
CID 79310414
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
1-(5-fluoro-2-hydroxybenzoyl)azetidine-3-carboxylic acid
CID 115298536
1-(3,4-dihydroxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103956056
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107727574
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729118

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid (CID 107728109) is 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid?
The InChIKey is DRGHLKPZPYAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-8-2-1-6(3-9(8)14)10(15)12-4-7(5-12)11(16)17/h1-3,7,13-14H,4-5H2,(H,16,17).
What are the key properties of 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid?
1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 107728109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).