1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid

C14H19NO2 — CID 5081554

IUPAC1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CN(Cc2ccccc2)CC1C(=O)O
InChIInChI=1S/C14H19NO2/c1-14(2)10-15(9-12(14)13(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)
InChIKeyYLHKSZFLQXTQKA-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds3

About 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid

1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 5081554) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID5081554
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CN(Cc2ccccc2)CC1C(=O)O
InChIInChI=1S/C14H19NO2/c1-14(2)10-15(9-12(14)13(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)
InChIKeyYLHKSZFLQXTQKA-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-[[4-(2-oxo-1-trimethylsilylpropyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 174639549
4,4-dimethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 117025480
2-(1-benzyl-4,4-dimethylpyrrolidin-3-yl)ethanamine
CID 70113914
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
CID 124674456
[(3R)-1-benzyl-5,5-dimethylpiperidin-3-yl]carbamic acid
CID 129241403
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 124633983
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid (CID 5081554) is 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid is CC1(C)CN(Cc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is YLHKSZFLQXTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)10-15(9-12(14)13(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid?
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5081554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).