methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate

C15H21NO2 — CID 82969492

IUPACmethyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
SMILESCCC1CCCN1Cc1ccccc1C(=O)OC
InChIInChI=1S/C15H21NO2/c1-3-13-8-6-10-16(13)11-12-7-4-5-9-14(12)15(17)18-2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3
InChIKeyKOELBGKSTCRMGV-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate

methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 82969492) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
PubChem CID82969492
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
SMILESCCC1CCCN1Cc1ccccc1C(=O)OC
InChIInChI=1S/C15H21NO2/c1-3-13-8-6-10-16(13)11-12-7-4-5-9-14(12)15(17)18-2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3
InChIKeyKOELBGKSTCRMGV-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 82969020
2-[(2-ethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43266553
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936
methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate
CID 45072969
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
1-[(2-amino-3-methoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
CID 69177483
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate (CID 82969492) is methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate is CCC1CCCN1Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is KOELBGKSTCRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-13-8-6-10-16(13)11-12-7-4-5-9-14(12)15(17)18-2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3.
What are the key properties of methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate?
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 82969492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).