methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate

C13H15NO4 — CID 91755368

IUPACmethyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(OC)C2)cc1
InChIInChI=1S/C13H15NO4/c1-17-11-7-14(8-11)12(15)9-3-5-10(6-4-9)13(16)18-2/h3-6,11H,7-8H2,1-2H3
InChIKeyNWWXSNBQTGTBRE-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.94
Rot. Bonds3

About methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate

methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate (PubChem CID 91755368) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
PubChem CID91755368
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(OC)C2)cc1
InChIInChI=1S/C13H15NO4/c1-17-11-7-14(8-11)12(15)9-3-5-10(6-4-9)13(16)18-2/h3-6,11H,7-8H2,1-2H3
InChIKeyNWWXSNBQTGTBRE-UHFFFAOYSA-N
XLogP0.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate
CID 86265319
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
CID 71809474
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
CID 122252236
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
CID 122160936
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
(2-bromo-4-pyridinyl)-(3-methoxyazetidin-1-yl)methanone
CID 130162420
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate?
The IUPAC name of methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate (CID 91755368) is methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CC(OC)C2)cc1.
What is the InChIKey of methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate?
The InChIKey is NWWXSNBQTGTBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-11-7-14(8-11)12(15)9-3-5-10(6-4-9)13(16)18-2/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate?
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate has a molecular weight of 249.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate is sourced from PubChem (CID 91755368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).