1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

C14H21N3O3 — CID 50958544

IUPAC1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CC=CC2)C1
InChIInChI=1S/C14H21N3O3/c1-20-8-12(18)17-7-11-6-15-9-14(11,10-17)13(19)16-4-2-3-5-16/h2-3,11,15H,4-10H2,1H3/t11-,14-/m1/s1
InChIKeyRYNACVIZHBJYDW-BXUZGUMPSA-N
MW279.34 g/mol
LogP-0.92
Rot. Bonds3

About 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 50958544) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID50958544
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CC=CC2)C1
InChIInChI=1S/C14H21N3O3/c1-20-8-12(18)17-7-11-6-15-9-14(11,10-17)13(19)16-4-2-3-5-16/h2-3,11,15H,4-10H2,1H3/t11-,14-/m1/s1
InChIKeyRYNACVIZHBJYDW-BXUZGUMPSA-N
XLogP-0.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 50958544) is 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CC=CC2)C1.
What is the InChIKey of 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is RYNACVIZHBJYDW-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-20-8-12(18)17-7-11-6-15-9-14(11,10-17)13(19)16-4-2-3-5-16/h2-3,11,15H,4-10H2,1H3/t11-,14-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 279.34 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 50958544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).