(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

C21H25NO2 — CID 21149919

IUPAC(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(Cc2ccccc2)C1C
InChIInChI=1S/C21H25NO2/c1-3-20(23)24-21(19-12-8-5-9-13-19)14-15-22(17(21)2)16-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3
InChIKeyRJXLFZCMMQPELA-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.13
Rot. Bonds5

About (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate (PubChem CID 21149919) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate.

Molecular Properties

Compound Name(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
PubChem CID21149919
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(Cc2ccccc2)C1C
InChIInChI=1S/C21H25NO2/c1-3-20(23)24-21(19-12-8-5-9-13-19)14-15-22(17(21)2)16-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3
InChIKeyRJXLFZCMMQPELA-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The IUPAC name of (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate (CID 21149919) is (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate.
What is the SMILES notation for (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The canonical SMILES for (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate is CCC(=O)OC1(c2ccccc2)CCN(Cc2ccccc2)C1C.
What is the InChIKey of (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The InChIKey is RJXLFZCMMQPELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-20(23)24-21(19-12-8-5-9-13-19)14-15-22(17(21)2)16-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3.
What are the key properties of (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate has a molecular weight of 323.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate is sourced from PubChem (CID 21149919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).