[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate

C23H27NO2 — CID 3053117

IUPAC[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC=Cc2ccccc2)C1C
InChIInChI=1S/C23H27NO2/c1-3-22(25)26-23(21-14-8-5-9-15-21)16-18-24(19(23)2)17-10-13-20-11-6-4-7-12-20/h4-15,19H,3,16-18H2,1-2H3
InChIKeyZPJXRHIWYVEEJC-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.64
Rot. Bonds6

About [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate

[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate (PubChem CID 3053117) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate
PubChem CID3053117
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC=Cc2ccccc2)C1C
InChIInChI=1S/C23H27NO2/c1-3-22(25)26-23(21-14-8-5-9-15-21)16-18-24(19(23)2)17-10-13-20-11-6-4-7-12-20/h4-15,19H,3,16-18H2,1-2H3
InChIKeyZPJXRHIWYVEEJC-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
2-methyl-1-(3-phenylprop-2-enyl)piperazine
CID 75598897
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(3-pyrrolidin-1-ylpropyl)piperidin-4-yl] propanoate
CID 3041645
(1-methyl-4-phenyl-4-propanoyloxypiperidin-3-yl) furan-2-carboxylate
CID 12929320

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate?
The IUPAC name of [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate (CID 3053117) is [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate.
What is the SMILES notation for [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate?
The canonical SMILES for [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CC=Cc2ccccc2)C1C.
What is the InChIKey of [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate?
The InChIKey is ZPJXRHIWYVEEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-22(25)26-23(21-14-8-5-9-15-21)16-18-24(19(23)2)17-10-13-20-11-6-4-7-12-20/h4-15,19H,3,16-18H2,1-2H3.
What are the key properties of [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate?
[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate has a molecular weight of 349.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3053117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).