ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate

C18H27NO2 — CID 12070397

IUPACethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate
SMILESCCCC1CC(CC(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-8-17-11-16(12-18(20)21-4-2)14-19(17)13-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3
InChIKeyYVURPPYKRQJQEE-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate

ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate (PubChem CID 12070397) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate
PubChem CID12070397
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate
SMILESCCCC1CC(CC(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-8-17-11-16(12-18(20)21-4-2)14-19(17)13-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3
InChIKeyYVURPPYKRQJQEE-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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

Troparil
CID 170832
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 44458651
R-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44345538
Troparil, (+)-
CID 10083915
methyl (1R,2S,3S,5S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10551946
(R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 12038818
methyl (2R,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14674210
8-Benzyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297830
3-((3S,5R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propionic acid methyl ester
CID 44350179
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 44350498
methyl 3-[(2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]propanoate
CID 44354267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate?
The IUPAC name of ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate (CID 12070397) is ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate is CCCC1CC(CC(=O)OCC)CN1Cc1ccccc1.
What is the InChIKey of ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate?
The InChIKey is YVURPPYKRQJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-8-17-11-16(12-18(20)21-4-2)14-19(17)13-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3.
What are the key properties of ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate?
ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate has a molecular weight of 289.42 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate is sourced from PubChem (CID 12070397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).