1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid

C15H19NO4 — CID 66936378

IUPAC1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)C(C(=O)O)CN1Cc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(2)12(14(19)20)11(13(17)18)9-16(15)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLJDDMSGCUNOWKC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.68
Rot. Bonds4

About 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid

1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid (PubChem CID 66936378) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid
PubChem CID66936378
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)C(C(=O)O)CN1Cc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(2)12(14(19)20)11(13(17)18)9-16(15)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLJDDMSGCUNOWKC-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
1-benzyl-3-tert-butyl-2,2-dimethylazetidine
CID 563397
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066110
(5S)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985399
(5R)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985398
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
2-(1-benzyl-2,2-dimethylpyrrolidin-3-yl)acetic acid
CID 83851242
1-benzyl-3-bromo-2,2-dimethylpyrrolidine
CID 130979463
1-benzyl-2,2-dimethylpyrrolidin-3-ol
CID 83848241
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid?
The IUPAC name of 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid (CID 66936378) is 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid is CC1(C)C(C(=O)O)C(C(=O)O)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid?
The InChIKey is LJDDMSGCUNOWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2)12(14(19)20)11(13(17)18)9-16(15)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid?
1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 66936378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).