3-benzylpyrrolidine-2-carboxylic acid

C12H15NO2 — CID 14754197

IUPAC3-benzylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c14-12(15)11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
InChIKeyGDBKKDREABWBMM-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.29
Rot. Bonds3

About 3-benzylpyrrolidine-2-carboxylic acid

3-benzylpyrrolidine-2-carboxylic acid (PubChem CID 14754197) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-benzylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-benzylpyrrolidine-2-carboxylic acid
PubChem CID14754197
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-benzylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c14-12(15)11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
InChIKeyGDBKKDREABWBMM-UHFFFAOYSA-N
XLogP1.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172570
(2S)-3-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71059357
(2S)-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid;dihydrochloride
CID 89235530
[(2S,3S)-3-benzylpyrrolidin-2-yl]methanol
CID 130754239
(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71059351
3-benzyl-2-ethylpyrrolidine
CID 4543797
(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid
CID 54473999
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67353931
(2R,3R)-3-ethylpyrrolidine-2-carboxylic acid
CID 10154109
(2R,3R)-3-(fluoromethyl)pyrrolidine-2-carboxylic acid
CID 155124572

Frequently Asked Questions

What is the IUPAC name of 3-benzylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-benzylpyrrolidine-2-carboxylic acid (CID 14754197) is 3-benzylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-benzylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-benzylpyrrolidine-2-carboxylic acid is O=C(O)C1NCCC1Cc1ccccc1.
What is the InChIKey of 3-benzylpyrrolidine-2-carboxylic acid?
The InChIKey is GDBKKDREABWBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15).
What are the key properties of 3-benzylpyrrolidine-2-carboxylic acid?
3-benzylpyrrolidine-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14754197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).