ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate

C20H31NO2 — CID 15881546

IUPACethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate
SMILESCCCCCC1C(CC(=O)OCC)CCN1Cc1ccccc1
InChIInChI=1S/C20H31NO2/c1-3-5-7-12-19-18(15-20(22)23-4-2)13-14-21(19)16-17-10-8-6-9-11-17/h6,8-11,18-19H,3-5,7,12-16H2,1-2H3
InChIKeyRDZFZNAGNLIJKX-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.41
Rot. Bonds9

About ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate

ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate (PubChem CID 15881546) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate
PubChem CID15881546
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nameethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate
SMILESCCCCCC1C(CC(=O)OCC)CCN1Cc1ccccc1
InChIInChI=1S/C20H31NO2/c1-3-5-7-12-19-18(15-20(22)23-4-2)13-14-21(19)16-17-10-8-6-9-11-17/h6,8-11,18-19H,3-5,7,12-16H2,1-2H3
InChIKeyRDZFZNAGNLIJKX-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(R)-Ethyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324789
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369
Methyl 2-(3-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
CID 45262149
(3-Benzyl-6,8-dimethyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 76317011
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate?
The IUPAC name of ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate (CID 15881546) is ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate is CCCCCC1C(CC(=O)OCC)CCN1Cc1ccccc1.
What is the InChIKey of ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate?
The InChIKey is RDZFZNAGNLIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-5-7-12-19-18(15-20(22)23-4-2)13-14-21(19)16-17-10-8-6-9-11-17/h6,8-11,18-19H,3-5,7,12-16H2,1-2H3.
What are the key properties of ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate?
ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate has a molecular weight of 317.47 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate is sourced from PubChem (CID 15881546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).