1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid

C13H17NO4 — CID 65072046

IUPAC1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C13H17NO4/c1-17-11-3-9(4-12(5-11)18-2)6-14-7-10(8-14)13(15)16/h3-5,10H,6-8H2,1-2H3,(H,15,16)
InChIKeyUSLCMXGJIHJHBJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.22
Rot. Bonds5

About 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 65072046) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID65072046
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C13H17NO4/c1-17-11-3-9(4-12(5-11)18-2)6-14-7-10(8-14)13(15)16/h3-5,10H,6-8H2,1-2H3,(H,15,16)
InChIKeyUSLCMXGJIHJHBJ-UHFFFAOYSA-N
XLogP1.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
CID 122046748
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
CID 56839103
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
CID 122035299
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 65072046) is 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid is COc1cc(CN2CC(C(=O)O)C2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is USLCMXGJIHJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-3-9(4-12(5-11)18-2)6-14-7-10(8-14)13(15)16/h3-5,10H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65072046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).