2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C27H28N2O3 — CID 46902956

IUPAC2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-32-24-14-12-23(13-15-24)28-26(30)17-25-22(16-20-8-4-2-5-9-20)19-29(27(25)31)18-21-10-6-3-7-11-21/h2-15,22,25H,16-19H2,1H3,(H,28,30)/t22-,25+/m0/s1
InChIKeyCDKNJCTWOIKHJC-WIOPSUGQSA-N
MW428.53 g/mol
LogP4.54
Rot. Bonds8

About 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 46902956) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID46902956
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-32-24-14-12-23(13-15-24)28-26(30)17-25-22(16-20-8-4-2-5-9-20)19-29(27(25)31)18-21-10-6-3-7-11-21/h2-15,22,25H,16-19H2,1H3,(H,28,30)/t22-,25+/m0/s1
InChIKeyCDKNJCTWOIKHJC-WIOPSUGQSA-N
XLogP4.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 46902956) is 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is CDKNJCTWOIKHJC-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-24-14-12-23(13-15-24)28-26(30)17-25-22(16-20-8-4-2-5-9-20)19-29(27(25)31)18-21-10-6-3-7-11-21/h2-15,22,25H,16-19H2,1H3,(H,28,30)/t22-,25+/m0/s1.
What are the key properties of 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 428.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46902956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).