2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C12H11N3O3 — CID 54142388

IUPAC2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESNC[C@H]1NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11N3O3/c13-5-8-9(10(16)14-8)15-11(17)6-3-1-2-4-7(6)12(15)18/h1-4,8-9H,5,13H2,(H,14,16)/t8-,9+/m1/s1
InChIKeyOBZPDQYTCWECSN-BDAKNGLRSA-N
MW245.24 g/mol
LogP-0.89
Rot. Bonds2

About 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 54142388) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID54142388
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESNC[C@H]1NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11N3O3/c13-5-8-9(10(16)14-8)15-11(17)6-3-1-2-4-7(6)12(15)18/h1-4,8-9H,5,13H2,(H,14,16)/t8-,9+/m1/s1
InChIKeyOBZPDQYTCWECSN-BDAKNGLRSA-N
XLogP-0.89
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 54142388) is 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is NC[C@H]1NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is OBZPDQYTCWECSN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H11N3O3/c13-5-8-9(10(16)14-8)15-11(17)6-3-1-2-4-7(6)12(15)18/h1-4,8-9H,5,13H2,(H,14,16)/t8-,9+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 245.24 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 54142388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).