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

C19H21NO4 — CID 134850660

IUPAC(3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2[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+/m0/s1
InChIKeyUADMQZJNOSYDQU-UQJFVLDMSA-N
MW327.38 g/mol
LogP1.37
Rot. Bonds5

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

(3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 134850660) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID134850660
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2[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+/m0/s1
InChIKeyUADMQZJNOSYDQU-UQJFVLDMSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 134850660) is (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2[C@H](O)[C@@H](O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UADMQZJNOSYDQU-UQJFVLDMSA-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+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(3R,4S)-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)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 134850660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).