1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid

C14H17NO3 — CID 134349532

IUPAC1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2)8-11(16)15(12(14)13(17)18)9-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3,(H,17,18)
InChIKeyWMCLTNIHLQLMCP-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.90
Rot. Bonds3

About 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid

1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 134349532) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID134349532
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2)8-11(16)15(12(14)13(17)18)9-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3,(H,17,18)
InChIKeyWMCLTNIHLQLMCP-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
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CID 10549730
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
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1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (CID 134349532) is 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid is CC1(C)CC(=O)N(Cc2ccccc2)C1C(=O)O.
What is the InChIKey of 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WMCLTNIHLQLMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)8-11(16)15(12(14)13(17)18)9-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134349532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).