(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one

C20H23NO4 — CID 162871439

IUPAC(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
SMILESCCO[C@@H](c1ccc(O)cc1)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-3-25-19(14-6-10-16(23)11-7-14)18-17(12-21(2)20(18)24)13-4-8-15(22)9-5-13/h4-11,17-19,22-23H,3,12H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyLTOLCFJQVFUPNR-QYZOEREBSA-N
MW341.41 g/mol
LogP3.05
Rot. Bonds5

About (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one

(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one (PubChem CID 162871439) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
PubChem CID162871439
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
SMILESCCO[C@@H](c1ccc(O)cc1)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-3-25-19(14-6-10-16(23)11-7-14)18-17(12-21(2)20(18)24)13-4-8-15(22)9-5-13/h4-11,17-19,22-23H,3,12H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyLTOLCFJQVFUPNR-QYZOEREBSA-N
XLogP3.05
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-5-[(S)-Hydroxy-(4-methoxy-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397982
5,6-Bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 44421505
(Z)-3-(4-hydroxybenzylidene)-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
CID 132503449
(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide
CID 54762704
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
(3S,4R)-1-[2-(2-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16674858
methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate
CID 95807187
(3S,4S)-1-[2-(4-hydroxyphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 121976264
(4R)-4-[(1R)-3,3-difluoro-1-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 117845393
(5R,6S)-5-[(3-fluoropyrrolidin-1-yl)methyl]-6-(4-hexoxyphenyl)-6-hydroxy-1-(4-methylphenoxy)hexan-3-one
CID 145526590
8,9-Bis-(4-hydroxy-phenyl)-4-methyl-10-oxa-4-aza-tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11559597
3-hydroxy-3-(4-methoxyphenyl)-N,N-dimethyl-4-phenylbutanamide
CID 92011670

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one (CID 162871439) is (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one is CCO[C@@H](c1ccc(O)cc1)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one?
The InChIKey is LTOLCFJQVFUPNR-QYZOEREBSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-19(14-6-10-16(23)11-7-14)18-17(12-21(2)20(18)24)13-4-8-15(22)9-5-13/h4-11,17-19,22-23H,3,12H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one?
(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one has a molecular weight of 341.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 162871439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).