methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate

C15H21NO2 — CID 113224754

IUPACmethyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(C)cc(C)c2)C1
InChIInChI=1S/C15H21NO2/c1-11-6-12(2)8-13(7-11)9-16-5-4-14(10-16)15(17)18-3/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyCMJSXPDXNOQFGO-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.30
Rot. Bonds3

About methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 113224754) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID113224754
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(C)cc(C)c2)C1
InChIInChI=1S/C15H21NO2/c1-11-6-12(2)8-13(7-11)9-16-5-4-14(10-16)15(17)18-3/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyCMJSXPDXNOQFGO-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate 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 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl (3R)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 142605385
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
1-[(3,5-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 86880416

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate (CID 113224754) is methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2cc(C)cc(C)c2)C1.
What is the InChIKey of methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is CMJSXPDXNOQFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-6-12(2)8-13(7-11)9-16-5-4-14(10-16)15(17)18-3/h6-8,14H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 113224754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).