(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C13H13N3O3 — CID 12044976

IUPAC(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1
InChIKeyGOTYRUGSSMKFNF-JTQLQIEISA-N
MW259.26 g/mol
LogP0.03
Rot. Bonds1

About (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 12044976) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID12044976
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1
InChIKeyGOTYRUGSSMKFNF-JTQLQIEISA-N
XLogP0.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
3-(7-amino-4,5-dideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 46865765
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
CID 88575828
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-(aminomethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 69327564
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 12044976) is (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is GOTYRUGSSMKFNF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 259.26 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 12044976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).