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

C22H27NO3 — CID 3055186

IUPAC[1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC(O)c2ccccc2)C1C
InChIInChI=1S/C22H27NO3/c1-3-21(25)26-22(19-12-8-5-9-13-19)14-15-23(17(22)2)16-20(24)18-10-6-4-7-11-18/h4-13,17,20,24H,3,14-16H2,1-2H3
InChIKeyRBTPQEWDLFOGFQ-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.66
Rot. Bonds6

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

[1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (PubChem CID 3055186) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
PubChem CID3055186
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC(O)c2ccccc2)C1C
InChIInChI=1S/C22H27NO3/c1-3-21(25)26-22(19-12-8-5-9-13-19)14-15-23(17(22)2)16-20(24)18-10-6-4-7-11-18/h4-13,17,20,24H,3,14-16H2,1-2H3
InChIKeyRBTPQEWDLFOGFQ-UHFFFAOYSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The IUPAC name of [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (CID 3055186) is [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CC(O)c2ccccc2)C1C.
What is the InChIKey of [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The InChIKey is RBTPQEWDLFOGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-21(25)26-22(19-12-8-5-9-13-19)14-15-23(17(22)2)16-20(24)18-10-6-4-7-11-18/h4-13,17,20,24H,3,14-16H2,1-2H3.
What are the key properties of [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
[1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate has a molecular weight of 353.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3055186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).