2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid

C16H19NO5 — CID 138523437

IUPAC2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
SMILESCOCCN1C[C@H](C(=O)C(=O)O)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C16H19NO5/c1-22-8-7-17-10-13(14(18)16(20)21)12(15(17)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyUBUCRHNWDRABHS-OLZOCXBDSA-N
MW305.33 g/mol
LogP0.60
Rot. Bonds7

About 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid

2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid (PubChem CID 138523437) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
PubChem CID138523437
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
SMILESCOCCN1C[C@H](C(=O)C(=O)O)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C16H19NO5/c1-22-8-7-17-10-13(14(18)16(20)21)12(15(17)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyUBUCRHNWDRABHS-OLZOCXBDSA-N
XLogP0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
(4S)-4-benzyl-7,9-dihydroxy-2-(2-methoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 70368519
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
CID 138523406
1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate
CID 142553769
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
CID 64881776
(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 141154800
(3R)-3-benzyl-4-ethyl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 164699341
4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 138523415
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 138523452
2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
CID 166850913
[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate
CID 69484451

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid (CID 138523437) is 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid is COCCN1C[C@H](C(=O)C(=O)O)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
The InChIKey is UBUCRHNWDRABHS-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19NO5/c1-22-8-7-17-10-13(14(18)16(20)21)12(15(17)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid has a molecular weight of 305.33 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 138523437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).