2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid

C16H21NO4 — CID 84749040

IUPAC2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid
SMILESCCC1CCCCN1C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-2-12-5-3-4-8-17(12)15(16(18)19)11-6-7-13-14(9-11)21-10-20-13/h6-7,9,12,15H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyWEGDOCCFELTWFA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid

2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid (PubChem CID 84749040) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid
PubChem CID84749040
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid
SMILESCCC1CCCCN1C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-2-12-5-3-4-8-17(12)15(16(18)19)11-6-7-13-14(9-11)21-10-20-13/h6-7,9,12,15H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyWEGDOCCFELTWFA-UHFFFAOYSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84748999
2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067867
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
N-[4-(2-ethylpiperidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112985450
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
N-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidin-1-yl)propanamide
CID 51302524
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
CID 106677138
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid (CID 84749040) is 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid is CCC1CCCCN1C(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid?
The InChIKey is WEGDOCCFELTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-12-5-3-4-8-17(12)15(16(18)19)11-6-7-13-14(9-11)21-10-20-13/h6-7,9,12,15H,2-5,8,10H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid?
2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 84749040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).