[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone

C16H20N2O2 — CID 120658652

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H20N2O2/c1-2-7-20-15-6-4-3-5-14(15)16(19)18-10-12-8-17-9-13(12)11-18/h2-6,12-13,17H,1,7-11H2/t12-,13+
InChIKeyNEGDFLFQXJXKKH-BETUJISGSA-N
MW272.35 g/mol
LogP1.54
Rot. Bonds4

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone (PubChem CID 120658652) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone
PubChem CID120658652
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H20N2O2/c1-2-7-20-15-6-4-3-5-14(15)16(19)18-10-12-8-17-9-13(12)11-18/h2-6,12-13,17H,1,7-11H2/t12-,13+
InChIKeyNEGDFLFQXJXKKH-BETUJISGSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone (CID 120658652) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone is C=CCOc1ccccc1C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone?
The InChIKey is NEGDFLFQXJXKKH-BETUJISGSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-7-20-15-6-4-3-5-14(15)16(19)18-10-12-8-17-9-13(12)11-18/h2-6,12-13,17H,1,7-11H2/t12-,13+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone has a molecular weight of 272.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 120658652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).