(4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one

C12H15NO3 — CID 170990783

IUPAC(4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C12H15NO3/c1-13-10(11(15)7-12(13)16)6-8-2-4-9(14)5-3-8/h2-5,10-11,14-15H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyXJYGGNQFTUQBKM-WDEREUQCSA-N
MW221.26 g/mol
LogP0.53
Rot. Bonds2

About (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one

(4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one (PubChem CID 170990783) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one
PubChem CID170990783
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C12H15NO3/c1-13-10(11(15)7-12(13)16)6-8-2-4-9(14)5-3-8/h2-5,10-11,14-15H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyXJYGGNQFTUQBKM-WDEREUQCSA-N
XLogP0.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one (CID 170990783) is (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one is CN1C(=O)C[C@@H](O)[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one?
The InChIKey is XJYGGNQFTUQBKM-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13-10(11(15)7-12(13)16)6-8-2-4-9(14)5-3-8/h2-5,10-11,14-15H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one?
(4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170990783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).