3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate

C15H21NO5 — CID 67858828

IUPAC3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCOc1ccccc1C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H21NO5/c1-16(2,3)10-11(9-14(17)18)21-15(19)12-7-5-6-8-13(12)20-4/h5-8,11H,9-10H2,1-4H3
InChIKeyAIBYQZDTCMYHGF-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.07
Rot. Bonds7

About 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate

3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 67858828) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID67858828
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCOc1ccccc1C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H21NO5/c1-16(2,3)10-11(9-14(17)18)21-15(19)12-7-5-6-8-13(12)20-4/h5-8,11H,9-10H2,1-4H3
InChIKeyAIBYQZDTCMYHGF-UHFFFAOYSA-N
XLogP0.07
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(2-methoxybenzoyl)oxy]propan-2-yl 2-hydroxybenzoate
CID 71068223
pentadecan-5-yl 2-methoxybenzoate
CID 531554
[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate
CID 99790575
diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium
CID 24833135
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
tetradecan-4-yl 2-methoxybenzoate
CID 531550
[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium
CID 22161370
2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 66976703
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
CID 24833497
2-methoxybenzoate;hydrochloride
CID 18793456
ethane;methyl 2-methoxybenzoate
CID 178037044

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate (CID 67858828) is 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate is COc1ccccc1C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is AIBYQZDTCMYHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-16(2,3)10-11(9-14(17)18)21-15(19)12-7-5-6-8-13(12)20-4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 295.33 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 67858828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).