methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate

C15H21NO4 — CID 104721656

IUPACmethyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC1(OC)CCOC1
InChIInChI=1S/C15H21NO4/c1-18-14(17)13-6-4-3-5-12(13)9-16-10-15(19-2)7-8-20-11-15/h3-6,16H,7-11H2,1-2H3
InChIKeyHWBWVOVUAZKOGK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.37
Rot. Bonds6

About methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate

methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate (PubChem CID 104721656) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate
PubChem CID104721656
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC1(OC)CCOC1
InChIInChI=1S/C15H21NO4/c1-18-14(17)13-6-4-3-5-12(13)9-16-10-15(19-2)7-8-20-11-15/h3-6,16H,7-11H2,1-2H3
InChIKeyHWBWVOVUAZKOGK-UHFFFAOYSA-N
XLogP1.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenol
CID 113443332
methyl 2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzoate
CID 103923800
1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704871
methyl 2-[5-[[(3-methoxyoxolan-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 104721681
2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103266355
1-(1H-indol-4-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705018
2-[(3-methoxyoxolan-3-yl)methylamino]-N-(2-methylphenyl)acetamide
CID 104760816
methyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-phenylpropanoate
CID 104761009
1-isoquinolin-5-yl-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704943
N-(2-bromophenyl)-2-[(3-methoxyoxolan-3-yl)methylamino]acetamide
CID 104760787
N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate (CID 104721656) is methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate is COC(=O)c1ccccc1CNCC1(OC)CCOC1.
What is the InChIKey of methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate?
The InChIKey is HWBWVOVUAZKOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-14(17)13-6-4-3-5-12(13)9-16-10-15(19-2)7-8-20-11-15/h3-6,16H,7-11H2,1-2H3.
What are the key properties of methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate?
methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 104721656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).