1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone

C15H17NO2 — CID 124908960

IUPAC1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone
SMILESCC(=O)C1=C(C)N[C@H](C)[C@H]2Oc3ccccc3[C@H]12
InChIInChI=1S/C15H17NO2/c1-8-13(10(3)17)14-11-6-4-5-7-12(11)18-15(14)9(2)16-8/h4-7,9,14-16H,1-3H3/t9-,14-,15-/m1/s1
InChIKeyWOGXSXGAPODTBE-DFKRKDTASA-N
MW243.31 g/mol
LogP2.39
Rot. Bonds1

About 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone

1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone (PubChem CID 124908960) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone
PubChem CID124908960
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone
SMILESCC(=O)C1=C(C)N[C@H](C)[C@H]2Oc3ccccc3[C@H]12
InChIInChI=1S/C15H17NO2/c1-8-13(10(3)17)14-11-6-4-5-7-12(11)18-15(14)9(2)16-8/h4-7,9,14-16H,1-3H3/t9-,14-,15-/m1/s1
InChIKeyWOGXSXGAPODTBE-DFKRKDTASA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone?
The IUPAC name of 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone (CID 124908960) is 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone is CC(=O)C1=C(C)N[C@H](C)[C@H]2Oc3ccccc3[C@H]12.
What is the InChIKey of 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone?
The InChIKey is WOGXSXGAPODTBE-DFKRKDTASA-N. The full InChI is InChI=1S/C15H17NO2/c1-8-13(10(3)17)14-11-6-4-5-7-12(11)18-15(14)9(2)16-8/h4-7,9,14-16H,1-3H3/t9-,14-,15-/m1/s1.
What are the key properties of 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone?
1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone has a molecular weight of 243.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,9aS)-1,3-dimethyl-1,2,4a,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-4-yl]ethanone is sourced from PubChem (CID 124908960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).