1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid

C12H15NO4 — CID 65071834

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC(C(=O)O)C2)cc1O
InChIInChI=1S/C12H15NO4/c1-17-11-3-2-8(4-10(11)14)5-13-6-9(7-13)12(15)16/h2-4,9,14H,5-7H2,1H3,(H,15,16)
InChIKeyYEINKLDKVKJPLS-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.92
Rot. Bonds4

About 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 65071834) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID65071834
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC(C(=O)O)C2)cc1O
InChIInChI=1S/C12H15NO4/c1-17-11-3-2-8(4-10(11)14)5-13-6-9(7-13)12(15)16/h2-4,9,14H,5-7H2,1H3,(H,15,16)
InChIKeyYEINKLDKVKJPLS-UHFFFAOYSA-N
XLogP0.92
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-2-methoxyphenol
CID 84594406
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983417
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942
5-[[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 70709010
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25460173
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
2-[(3-hydroxy-4-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895997

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 65071834) is 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid is COc1ccc(CN2CC(C(=O)O)C2)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is YEINKLDKVKJPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-11-3-2-8(4-10(11)14)5-13-6-9(7-13)12(15)16/h2-4,9,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65071834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).