2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione

C19H21N3O3 — CID 99778149

IUPAC2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione
SMILESCc1cc(CN[C@@H]2CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)on1
InChIInChI=1S/C19H21N3O3/c1-12-9-15(25-21-12)11-20-13-5-4-6-14(10-13)22-18(23)16-7-2-3-8-17(16)19(22)24/h2-3,7-9,13-14,20H,4-6,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyLAJAOLFICCEKMI-KGLIPLIRSA-N
MW339.39 g/mol
LogP2.68
Rot. Bonds4

About 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione

2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione (PubChem CID 99778149) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione
PubChem CID99778149
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione
SMILESCc1cc(CN[C@@H]2CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)on1
InChIInChI=1S/C19H21N3O3/c1-12-9-15(25-21-12)11-20-13-5-4-6-14(10-13)22-18(23)16-7-2-3-8-17(16)19(22)24/h2-3,7-9,13-14,20H,4-6,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyLAJAOLFICCEKMI-KGLIPLIRSA-N
XLogP2.68
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione (CID 99778149) is 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione is Cc1cc(CN[C@@H]2CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)on1.
What is the InChIKey of 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione?
The InChIKey is LAJAOLFICCEKMI-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-9-15(25-21-12)11-20-13-5-4-6-14(10-13)22-18(23)16-7-2-3-8-17(16)19(22)24/h2-3,7-9,13-14,20H,4-6,10-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione?
2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione has a molecular weight of 339.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 99778149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).