(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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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).