(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

C19H21NO3 — CID 134864519

IUPAC(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-23-16-9-7-15(8-10-16)13-20-17(18(21)12-19(20)22)11-14-5-3-2-4-6-14/h2-10,17-18,21H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeySDMSWQUXUNZJQM-ROUUACIJSA-N
MW311.38 g/mol
LogP2.40
Rot. Bonds5

About (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 134864519) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID134864519
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-23-16-9-7-15(8-10-16)13-20-17(18(21)12-19(20)22)11-14-5-3-2-4-6-14/h2-10,17-18,21H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeySDMSWQUXUNZJQM-ROUUACIJSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 134864519) is (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SDMSWQUXUNZJQM-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-16-9-7-15(8-10-16)13-20-17(18(21)12-19(20)22)11-14-5-3-2-4-6-14/h2-10,17-18,21H,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-benzyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 134864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).