methyl 3-(3-methylpyrrolidin-3-yl)benzoate

C13H17NO2 — CID 117068564

IUPACmethyl 3-(3-methylpyrrolidin-3-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C)CCNC2)c1
InChIInChI=1S/C13H17NO2/c1-13(6-7-14-9-13)11-5-3-4-10(8-11)12(15)16-2/h3-5,8,14H,6-7,9H2,1-2H3
InChIKeyJOXAXTIQWBTGLX-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.72
Rot. Bonds2

About methyl 3-(3-methylpyrrolidin-3-yl)benzoate

methyl 3-(3-methylpyrrolidin-3-yl)benzoate (PubChem CID 117068564) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-(3-methylpyrrolidin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-methylpyrrolidin-3-yl)benzoate
PubChem CID117068564
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-(3-methylpyrrolidin-3-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C)CCNC2)c1
InChIInChI=1S/C13H17NO2/c1-13(6-7-14-9-13)11-5-3-4-10(8-11)12(15)16-2/h3-5,8,14H,6-7,9H2,1-2H3
InChIKeyJOXAXTIQWBTGLX-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(3-methylpyrrolidin-3-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
CID 155821092
methyl 3-[1-(methylamino)cyclopropyl]benzoate
CID 155255680
3-methyl-3-phenylpyrrolidine
CID 21098616
methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
CID 10320569
methyl 3-(2,7-diazaspiro[4.4]nonan-2-yl)benzoate
CID 117028734
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(2-trimethylsilyloxiran-2-yl)benzoate
CID 19767815
methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylpyrrolidin-3-yl)benzoate?
The IUPAC name of methyl 3-(3-methylpyrrolidin-3-yl)benzoate (CID 117068564) is methyl 3-(3-methylpyrrolidin-3-yl)benzoate.
What is the SMILES notation for methyl 3-(3-methylpyrrolidin-3-yl)benzoate?
The canonical SMILES for methyl 3-(3-methylpyrrolidin-3-yl)benzoate is COC(=O)c1cccc(C2(C)CCNC2)c1.
What is the InChIKey of methyl 3-(3-methylpyrrolidin-3-yl)benzoate?
The InChIKey is JOXAXTIQWBTGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(6-7-14-9-13)11-5-3-4-10(8-11)12(15)16-2/h3-5,8,14H,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(3-methylpyrrolidin-3-yl)benzoate?
methyl 3-(3-methylpyrrolidin-3-yl)benzoate has a molecular weight of 219.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylpyrrolidin-3-yl)benzoate is sourced from PubChem (CID 117068564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).