2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid

C16H19NO4 — CID 928429

IUPAC2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid
SMILESCC(=O)[C@@H]1[C@@H](CC(=O)O)C(=O)N(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C16H19NO4/c1-10-15(11(2)18)13(8-14(19)20)16(21)17(10)9-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,19,20)/t10-,13+,15+/m0/s1
InChIKeyCXEKPZZKASLLDM-PSOPSSQASA-N
MW289.33 g/mol
LogP1.71
Rot. Bonds5

About 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid

2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 928429) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID928429
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid
SMILESCC(=O)[C@@H]1[C@@H](CC(=O)O)C(=O)N(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C16H19NO4/c1-10-15(11(2)18)13(8-14(19)20)16(21)17(10)9-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,19,20)/t10-,13+,15+/m0/s1
InChIKeyCXEKPZZKASLLDM-PSOPSSQASA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid with MolForge

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Related Compounds

2-(4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl)acetic acid
CID 3486622
5-acetyl-1-benzyl-6-methyl-4-phenyl-1,3-diazinan-2-one
CID 73324809
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
3-acetyl-1-benzylazetidin-2-one
CID 13222627
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(3R,4S)-1-benzyl-3,4-diethylazetidin-2-one
CID 45095274
methyl (1S,2S,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747894
methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747896
3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one
CID 22335708
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid (CID 928429) is 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid is CC(=O)[C@@H]1[C@@H](CC(=O)O)C(=O)N(Cc2ccccc2)[C@H]1C.
What is the InChIKey of 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is CXEKPZZKASLLDM-PSOPSSQASA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-15(11(2)18)13(8-14(19)20)16(21)17(10)9-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,19,20)/t10-,13+,15+/m0/s1.
What are the key properties of 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid?
2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 928429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).