1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one

C16H19NO2 — CID 126831927

IUPAC1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21
InChIInChI=1S/C16H19NO2/c1-2-16(18)17-10-6-9-14-13(17)11-15(19-14)12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11H2/t13-,14-,15-/m0/s1
InChIKeyKUMYYMADWUVGBS-KKUMJFAQSA-N
MW257.33 g/mol
LogP2.69
Rot. Bonds2

About 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one

1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one (PubChem CID 126831927) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one
PubChem CID126831927
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21
InChIInChI=1S/C16H19NO2/c1-2-16(18)17-10-6-9-14-13(17)11-15(19-14)12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11H2/t13-,14-,15-/m0/s1
InChIKeyKUMYYMADWUVGBS-KKUMJFAQSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one (CID 126831927) is 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one?
The InChIKey is KUMYYMADWUVGBS-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-16(18)17-10-6-9-14-13(17)11-15(19-14)12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11H2/t13-,14-,15-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one?
1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 126831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).