3-phenylpropyl 2-pyrrolidin-1-ylacetate

C15H21NO2 — CID 3713301

IUPAC3-phenylpropyl 2-pyrrolidin-1-ylacetate
SMILESO=C(CN1CCCC1)OCCCc1ccccc1
InChIInChI=1S/C15H21NO2/c17-15(13-16-10-4-5-11-16)18-12-6-9-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2
InChIKeyDIWSCHGCFLMEAP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.26
Rot. Bonds6

About 3-phenylpropyl 2-pyrrolidin-1-ylacetate

3-phenylpropyl 2-pyrrolidin-1-ylacetate (PubChem CID 3713301) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-phenylpropyl 2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Name3-phenylpropyl 2-pyrrolidin-1-ylacetate
PubChem CID3713301
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-phenylpropyl 2-pyrrolidin-1-ylacetate
SMILESO=C(CN1CCCC1)OCCCc1ccccc1
InChIInChI=1S/C15H21NO2/c17-15(13-16-10-4-5-11-16)18-12-6-9-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2
InChIKeyDIWSCHGCFLMEAP-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.26
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

3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
1-Methyl-1-(3-phenyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004630
1-Methyl-1-(3-p-tolyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004738
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
((Z)-3-Chloro-but-2-enyl)-dimethyl-phenethyloxycarbonylmethyl-ammonium
CID 16682240
(2-Ethoxy-2-oxoethyl)(3-phenylprop-2-YN-1-YL)dipropylazanium
CID 12005163
Benzyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium bromide
CID 137635292
4-Methyl-4-(3-p-tolyl-propoxycarbonylmethyl)-morpholin-4-ium
CID 9550596
1-Methyl-1-(2-oxo-2-(3-phenylpropoxy)ethyl)piperidin-1-ium iodide
CID 16192815
1-Pyrrolidinecarboxylic acid, 3-phenylpropyl ester
CID 24845422

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-pyrrolidin-1-ylacetate?
The IUPAC name of 3-phenylpropyl 2-pyrrolidin-1-ylacetate (CID 3713301) is 3-phenylpropyl 2-pyrrolidin-1-ylacetate.
What is the SMILES notation for 3-phenylpropyl 2-pyrrolidin-1-ylacetate?
The canonical SMILES for 3-phenylpropyl 2-pyrrolidin-1-ylacetate is O=C(CN1CCCC1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-pyrrolidin-1-ylacetate?
The InChIKey is DIWSCHGCFLMEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c17-15(13-16-10-4-5-11-16)18-12-6-9-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2.
What are the key properties of 3-phenylpropyl 2-pyrrolidin-1-ylacetate?
3-phenylpropyl 2-pyrrolidin-1-ylacetate has a molecular weight of 247.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 3713301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).