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

C17H22N2O3 — CID 125175276

IUPAC2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCCN1C(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C17H22N2O3/c20-16(19-8-4-3-7-15(19)9-17(21)22)12-18-10-13-5-1-2-6-14(13)11-18/h1-2,5-6,15H,3-4,7-12H2,(H,21,22)/t15-/m0/s1
InChIKeyILOVZSARJIGWRT-HNNXBMFYSA-N
MW302.37 g/mol
LogP1.86
Rot. Bonds4

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

2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid (PubChem CID 125175276) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
PubChem CID125175276
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCCN1C(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C17H22N2O3/c20-16(19-8-4-3-7-15(19)9-17(21)22)12-18-10-13-5-1-2-6-14(13)11-18/h1-2,5-6,15H,3-4,7-12H2,(H,21,22)/t15-/m0/s1
InChIKeyILOVZSARJIGWRT-HNNXBMFYSA-N
XLogP1.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
2-[1-[2-(4-aminopiperidin-1-yl)acetyl]pyrrolidin-2-yl]acetic acid
CID 79327798
2-[1-(2-piperazin-1-ylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371940
2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
2-[1-(2-pyridin-4-ylacetyl)piperidin-2-yl]acetic acid
CID 54899853
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
1-cyclopentyl-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 104750643
2-[(2R)-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-2-yl]acetic acid
CID 126423639
2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337
2-(1-butanoylpiperidin-2-yl)acetic acid
CID 61010375

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid (CID 125175276) is 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCCN1C(=O)CN1Cc2ccccc2C1.
What is the InChIKey of 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid?
The InChIKey is ILOVZSARJIGWRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(19-8-4-3-7-15(19)9-17(21)22)12-18-10-13-5-1-2-6-14(13)11-18/h1-2,5-6,15H,3-4,7-12H2,(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid?
2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid has a molecular weight of 302.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 125175276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).