(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one

C21H25NO2 — CID 937099

IUPAC(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc([C@@H](CC(=O)N2CCCC2)c2ccccc2)c(O)c1C
InChIInChI=1S/C21H25NO2/c1-15-10-11-18(21(24)16(15)2)19(17-8-4-3-5-9-17)14-20(23)22-12-6-7-13-22/h3-5,8-11,19,24H,6-7,12-14H2,1-2H3/t19-/m0/s1
InChIKeyHXWPDLNZSWKLJM-IBGZPJMESA-N
MW323.44 g/mol
LogP4.15
Rot. Bonds4

About (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one

(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 937099) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID937099
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc([C@@H](CC(=O)N2CCCC2)c2ccccc2)c(O)c1C
InChIInChI=1S/C21H25NO2/c1-15-10-11-18(21(24)16(15)2)19(17-8-4-3-5-9-17)14-20(23)22-12-6-7-13-22/h3-5,8-11,19,24H,6-7,12-14H2,1-2H3/t19-/m0/s1
InChIKeyHXWPDLNZSWKLJM-IBGZPJMESA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one (CID 937099) is (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc([C@@H](CC(=O)N2CCCC2)c2ccccc2)c(O)c1C.
What is the InChIKey of (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HXWPDLNZSWKLJM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-10-11-18(21(24)16(15)2)19(17-8-4-3-5-9-17)14-20(23)22-12-6-7-13-22/h3-5,8-11,19,24H,6-7,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one?
(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 937099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).