methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate

C13H18N2O2 — CID 118394765

IUPACmethyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(CN)cc(N2CCCC2)c1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)11-6-10(9-14)7-12(8-11)15-4-2-3-5-15/h6-8H,2-5,9,14H2,1H3
InChIKeySOYSQOYQLYWYPM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.53
Rot. Bonds3

About methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate

methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate (PubChem CID 118394765) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
PubChem CID118394765
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(CN)cc(N2CCCC2)c1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)11-6-10(9-14)7-12(8-11)15-4-2-3-5-15/h6-8H,2-5,9,14H2,1H3
InChIKeySOYSQOYQLYWYPM-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
(3-fluoro-5-pyrrolidin-1-ylphenyl)methanamine
CID 102813283
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
CID 155804241
1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 102813773
methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
CID 146208889
1-(3-acetyl-5-pyrrolidin-1-ylphenyl)ethanone
CID 168514235
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate
CID 12785601

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate (CID 118394765) is methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate is COC(=O)c1cc(CN)cc(N2CCCC2)c1.
What is the InChIKey of methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate?
The InChIKey is SOYSQOYQLYWYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13(16)11-6-10(9-14)7-12(8-11)15-4-2-3-5-15/h6-8H,2-5,9,14H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate?
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate has a molecular weight of 234.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 118394765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).