(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

C19H21NO4 — CID 10881978

IUPAC(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-24-15-9-7-13(8-10-15)11-16-17(21)18(22)19(23)20(16)12-14-5-3-2-4-6-14/h2-10,16-18,21-22H,11-12H2,1H3/t16-,17+,18-/m1/s1
InChIKeyUADMQZJNOSYDQU-FGTMMUONSA-N
MW327.38 g/mol
LogP1.37
Rot. Bonds5

About (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 10881978) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID10881978
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-24-15-9-7-13(8-10-15)11-16-17(21)18(22)19(23)20(16)12-14-5-3-2-4-6-14/h2-10,16-18,21-22H,11-12H2,1H3/t16-,17+,18-/m1/s1
InChIKeyUADMQZJNOSYDQU-FGTMMUONSA-N
XLogP1.37
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
4-[4-benzyl-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
CID 57422389
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
(5R,6S)-1,3,5-tribenzyl-6-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 166443703

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 10881978) is (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UADMQZJNOSYDQU-FGTMMUONSA-N. The full InChI is InChI=1S/C19H21NO4/c1-24-15-9-7-13(8-10-15)11-16-17(21)18(22)19(23)20(16)12-14-5-3-2-4-6-14/h2-10,16-18,21-22H,11-12H2,1H3/t16-,17+,18-/m1/s1.
What are the key properties of (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 327.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 10881978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).