3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid

C12H15NO4 — CID 118903320

IUPAC3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CC2C(O)CN2C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-17-9-4-2-8(3-5-9)6-10-11(14)7-13(10)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)
InChIKeyKCUMGIHXHQOTMF-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.96
Rot. Bonds3

About 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid

3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid (PubChem CID 118903320) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
PubChem CID118903320
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CC2C(O)CN2C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-17-9-4-2-8(3-5-9)6-10-11(14)7-13(10)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)
InChIKeyKCUMGIHXHQOTMF-UHFFFAOYSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 170419726
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 124820529
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid
CID 46241904
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid
CID 46842304

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid (CID 118903320) is 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid is COc1ccc(CC2C(O)CN2C(=O)O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid?
The InChIKey is KCUMGIHXHQOTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-9-4-2-8(3-5-9)6-10-11(14)7-13(10)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid?
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 118903320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).