(3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C13H15N3O3 — CID 164939888

IUPAC(3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCONc1ccccc1N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C13H15N3O3/c1-19-15-10-4-2-3-5-11(10)16-6-8-9(7-16)13(18)14-12(8)17/h2-5,8-9,15H,6-7H2,1H3,(H,14,17,18)/t8-,9+
InChIKeyYHELMASUDDVAOD-DTORHVGOSA-N
MW261.28 g/mol
LogP0.37
Rot. Bonds3

About (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 164939888) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID164939888
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCONc1ccccc1N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C13H15N3O3/c1-19-15-10-4-2-3-5-11(10)16-6-8-9(7-16)13(18)14-12(8)17/h2-5,8-9,15H,6-7H2,1H3,(H,14,17,18)/t8-,9+
InChIKeyYHELMASUDDVAOD-DTORHVGOSA-N
XLogP0.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 155579307
(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
CID 850225
6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 23052978
(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 128683584
(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(2-morpholin-4-ylphenyl)acetamide
CID 110703579
3-(2-piperazin-1-ylanilino)piperidine-2,6-dione
CID 168896759
(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129359487
methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate
CID 10243876
2,2,5,5-tetramethyl-N-(2-pyrrolidin-1-ylphenyl)oxolan-3-amine
CID 79907754
4-[(E)-2-[2-(methoxyamino)phenyl]ethenyl]-5,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
CID 142979583
(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 71262063

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 164939888) is (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CONc1ccccc1N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is YHELMASUDDVAOD-DTORHVGOSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-15-10-4-2-3-5-11(10)16-6-8-9(7-16)13(18)14-12(8)17/h2-5,8-9,15H,6-7H2,1H3,(H,14,17,18)/t8-,9+.
What are the key properties of (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(methoxyamino)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 164939888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).