(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid

C17H18N2O6 — CID 70342789

IUPAC(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)O)N(CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H18N2O6/c20-14-11-3-1-2-4-12(11)15(21)19(14)8-7-18-9-10(16(22)23)5-6-13(18)17(24)25/h1-4,10,13H,5-9H2,(H,22,23)(H,24,25)/t10-,13-/m0/s1
InChIKeyIVERAMDIPRXHJZ-GWCFXTLKSA-N
MW346.34 g/mol
LogP0.53
Rot. Bonds5

About (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid

(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid (PubChem CID 70342789) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid
PubChem CID70342789
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)O)N(CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H18N2O6/c20-14-11-3-1-2-4-12(11)15(21)19(14)8-7-18-9-10(16(22)23)5-6-13(18)17(24)25/h1-4,10,13H,5-9H2,(H,22,23)(H,24,25)/t10-,13-/m0/s1
InChIKeyIVERAMDIPRXHJZ-GWCFXTLKSA-N
XLogP0.53
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
1-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 108874824
4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229704
2-[2-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 131219720
2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 62918343
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 78963607
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-4-carboxamide
CID 39903901
6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122113067
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid?
The IUPAC name of (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid (CID 70342789) is (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid.
What is the SMILES notation for (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid?
The canonical SMILES for (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)O)N(CCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid?
The InChIKey is IVERAMDIPRXHJZ-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-14-11-3-1-2-4-12(11)15(21)19(14)8-7-18-9-10(16(22)23)5-6-13(18)17(24)25/h1-4,10,13H,5-9H2,(H,22,23)(H,24,25)/t10-,13-/m0/s1.
What are the key properties of (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid?
(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid is sourced from PubChem (CID 70342789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).