benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate

C18H27NO2 — CID 106484384

IUPACbenzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
SMILESCCC1CCC(C)N1CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO2/c1-4-17-11-10-15(3)19(17)12-14(2)18(20)21-13-16-8-6-5-7-9-16/h5-9,14-15,17H,4,10-13H2,1-3H3
InChIKeyHXBCCXBQYGTJFK-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.63
Rot. Bonds6

About benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate

benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate (PubChem CID 106484384) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
PubChem CID106484384
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namebenzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
SMILESCCC1CCC(C)N1CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO2/c1-4-17-11-10-15(3)19(17)12-14(2)18(20)21-13-16-8-6-5-7-9-16/h5-9,14-15,17H,4,10-13H2,1-3H3
InChIKeyHXBCCXBQYGTJFK-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
(2S)-1-(2-ethyl-5-methylpyrrolidin-1-yl)propan-2-amine
CID 103934796
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl 3-[cyclopropyl(ethyl)amino]-2-methylpropanoate
CID 106484238

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate?
The IUPAC name of benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate (CID 106484384) is benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate?
The canonical SMILES for benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate is CCC1CCC(C)N1CC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate?
The InChIKey is HXBCCXBQYGTJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-17-11-10-15(3)19(17)12-14(2)18(20)21-13-16-8-6-5-7-9-16/h5-9,14-15,17H,4,10-13H2,1-3H3.
What are the key properties of benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate?
benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate has a molecular weight of 289.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate is sourced from PubChem (CID 106484384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).