2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid

C15H21NO2 — CID 21426503

IUPAC2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
SMILESCN1CCC(CC(=O)O)C(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-16-8-7-13(10-15(17)18)14(11-16)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,18)
InChIKeyAYOJXPOOMMUSIY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.27
Rot. Bonds4

About 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid

2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid (PubChem CID 21426503) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
PubChem CID21426503
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
SMILESCN1CCC(CC(=O)O)C(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-16-8-7-13(10-15(17)18)14(11-16)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,18)
InChIKeyAYOJXPOOMMUSIY-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1,4-dimethylpiperidine
CID 68972702
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
3-[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130836
3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130835
3-[(2S,3S)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130834
4-benzyl-1-methylpiperidine;ethane
CID 142009767
4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
CID 125130829
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
2-(4-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 84766894
(3R,4S)-3-amino-4-benzylpiperidine-1-carboxylic acid
CID 67546893
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
N-benzyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 23563457

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid (CID 21426503) is 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid is CN1CCC(CC(=O)O)C(Cc2ccccc2)C1.
What is the InChIKey of 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid?
The InChIKey is AYOJXPOOMMUSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-16-8-7-13(10-15(17)18)14(11-16)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,18).
What are the key properties of 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid?
2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 21426503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).