[1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

C23H29NO3 — CID 3055187

IUPAC[1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCC(O)c2ccccc2)C1C
InChIInChI=1S/C23H29NO3/c1-3-22(26)27-23(20-12-8-5-9-13-20)15-17-24(18(23)2)16-14-21(25)19-10-6-4-7-11-19/h4-13,18,21,25H,3,14-17H2,1-2H3
InChIKeyIQXUBYWQPYGRRL-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.05
Rot. Bonds7

About [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

[1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (PubChem CID 3055187) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
PubChem CID3055187
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCC(O)c2ccccc2)C1C
InChIInChI=1S/C23H29NO3/c1-3-22(26)27-23(20-12-8-5-9-13-20)15-17-24(18(23)2)16-14-21(25)19-10-6-4-7-11-19/h4-13,18,21,25H,3,14-17H2,1-2H3
InChIKeyIQXUBYWQPYGRRL-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The IUPAC name of [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (CID 3055187) is [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CCC(O)c2ccccc2)C1C.
What is the InChIKey of [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The InChIKey is IQXUBYWQPYGRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-22(26)27-23(20-12-8-5-9-13-20)15-17-24(18(23)2)16-14-21(25)19-10-6-4-7-11-19/h4-13,18,21,25H,3,14-17H2,1-2H3.
What are the key properties of [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
[1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate has a molecular weight of 367.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3055187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).