2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid

C15H20N2O3 — CID 124512791

IUPAC2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid
SMILESNc1cccc(CC(=O)N2CCC[C@@H](CC(=O)O)C2)c1
InChIInChI=1S/C15H20N2O3/c16-13-5-1-3-11(7-13)8-14(18)17-6-2-4-12(10-17)9-15(19)20/h1,3,5,7,12H,2,4,6,8-10,16H2,(H,19,20)/t12-/m0/s1
InChIKeyGLWJJOISRHGTDY-LBPRGKRZSA-N
MW276.34 g/mol
LogP1.52
Rot. Bonds4

About 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid (PubChem CID 124512791) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid
PubChem CID124512791
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid
SMILESNc1cccc(CC(=O)N2CCC[C@@H](CC(=O)O)C2)c1
InChIInChI=1S/C15H20N2O3/c16-13-5-1-3-11(7-13)8-14(18)17-6-2-4-12(10-17)9-15(19)20/h1,3,5,7,12H,2,4,6,8-10,16H2,(H,19,20)/t12-/m0/s1
InChIKeyGLWJJOISRHGTDY-LBPRGKRZSA-N
XLogP1.52
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]acetic acid
CID 62690576
2-(3-aminophenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 62499989
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]acetic acid
CID 62690570
1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride
CID 119378221
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
2-(3-aminophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 28689676

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid (CID 124512791) is 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid is Nc1cccc(CC(=O)N2CCC[C@@H](CC(=O)O)C2)c1.
What is the InChIKey of 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid?
The InChIKey is GLWJJOISRHGTDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-13-5-1-3-11(7-13)8-14(18)17-6-2-4-12(10-17)9-15(19)20/h1,3,5,7,12H,2,4,6,8-10,16H2,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 124512791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).