1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile

C15H19N3O2 — CID 97403049

IUPAC1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile
SMILESC=CCN1CC[C@@H]2CN(C(=O)C3(C#N)CC3)C[C@H]2C1=O
InChIInChI=1S/C15H19N3O2/c1-2-6-17-7-3-11-8-18(9-12(11)13(17)19)14(20)15(10-16)4-5-15/h2,11-12H,1,3-9H2/t11-,12-/m1/s1
InChIKeyJURWNGSZLITDFM-VXGBXAGGSA-N
MW273.34 g/mol
LogP0.78
Rot. Bonds3

About 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile

1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 97403049) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile
PubChem CID97403049
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile
SMILESC=CCN1CC[C@@H]2CN(C(=O)C3(C#N)CC3)C[C@H]2C1=O
InChIInChI=1S/C15H19N3O2/c1-2-6-17-7-3-11-8-18(9-12(11)13(17)19)14(20)15(10-16)4-5-15/h2,11-12H,1,3-9H2/t11-,12-/m1/s1
InChIKeyJURWNGSZLITDFM-VXGBXAGGSA-N
XLogP0.78
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile (CID 97403049) is 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile is C=CCN1CC[C@@H]2CN(C(=O)C3(C#N)CC3)C[C@H]2C1=O.
What is the InChIKey of 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is JURWNGSZLITDFM-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-6-17-7-3-11-8-18(9-12(11)13(17)19)14(20)15(10-16)4-5-15/h2,11-12H,1,3-9H2/t11-,12-/m1/s1.
What are the key properties of 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile?
1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-4-oxo-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 97403049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).