(3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C16H15N3O4 — CID 10710294

IUPAC(3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1C(=O)[C@@H]2C([C@]3(C)C(=O)N(C)c4ccccc43)=NO[C@H]2C1=O
InChIInChI=1S/C16H15N3O4/c1-16(8-6-4-5-7-9(8)18(2)15(16)22)12-10-11(23-17-12)14(21)19(3)13(10)20/h4-7,10-11H,1-3H3/t10-,11+,16+/m0/s1
InChIKeyJZRCIGUFVJBCJJ-LYOVBCGYSA-N
MW313.31 g/mol
LogP0.29
Rot. Bonds1

About (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 10710294) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID10710294
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name(3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1C(=O)[C@@H]2C([C@]3(C)C(=O)N(C)c4ccccc43)=NO[C@H]2C1=O
InChIInChI=1S/C16H15N3O4/c1-16(8-6-4-5-7-9(8)18(2)15(16)22)12-10-11(23-17-12)14(21)19(3)13(10)20/h4-7,10-11H,1-3H3/t10-,11+,16+/m0/s1
InChIKeyJZRCIGUFVJBCJJ-LYOVBCGYSA-N
XLogP0.29
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
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 (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 10710294) is (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN1C(=O)[C@@H]2C([C@]3(C)C(=O)N(C)c4ccccc43)=NO[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JZRCIGUFVJBCJJ-LYOVBCGYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-16(8-6-4-5-7-9(8)18(2)15(16)22)12-10-11(23-17-12)14(21)19(3)13(10)20/h4-7,10-11H,1-3H3/t10-,11+,16+/m0/s1.
What are the key properties of (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 313.31 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-5-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 10710294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).