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

C19H21NO3 — CID 134850808

IUPAC(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@H]2[C@@H](O)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-23-16-9-7-14(8-10-16)11-17-18(21)12-19(22)20(17)13-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyMWRUSEDMTTYSCC-MSOLQXFVSA-N
MW311.38 g/mol
LogP2.40
Rot. Bonds5

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

(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 134850808) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID134850808
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@H]2[C@@H](O)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-23-16-9-7-14(8-10-16)11-17-18(21)12-19(22)20(17)13-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyMWRUSEDMTTYSCC-MSOLQXFVSA-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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Related Compounds

(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 134850808) is (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(C[C@@H]2[C@@H](O)CC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is MWRUSEDMTTYSCC-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-16-9-7-14(8-10-16)11-17-18(21)12-19(22)20(17)13-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(4S,5R)-1-benzyl-4-hydroxy-5-[(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,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 134850808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).