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

C14H17NO6 — CID 56839103

IUPAC1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)(C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C14H17NO6/c1-20-10-3-9(4-11(5-10)21-2)6-15-7-14(8-15,12(16)17)13(18)19/h3-5H,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJVCMVYYKKJFAHJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.68
Rot. Bonds6

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

1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid (PubChem CID 56839103) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
PubChem CID56839103
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)(C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C14H17NO6/c1-20-10-3-9(4-11(5-10)21-2)6-15-7-14(8-15,12(16)17)13(18)19/h3-5H,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJVCMVYYKKJFAHJ-UHFFFAOYSA-N
XLogP0.68
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163351114
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
3-benzoyl-1-benzylazetidine-3-carboxylic acid
CID 150018898
(1-aminocyclopentyl)-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119898528
1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 146134432
1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane
CID 100958899
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155509305
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid (CID 56839103) is 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid is COc1cc(CN2CC(C(=O)O)(C(=O)O)C2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid?
The InChIKey is JVCMVYYKKJFAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-20-10-3-9(4-11(5-10)21-2)6-15-7-14(8-15,12(16)17)13(18)19/h3-5H,6-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid?
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid is sourced from PubChem (CID 56839103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).