(1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene

C19H23NO — CID 177381472

IUPAC(1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1cc3ccccc3o1)NC2(C)C
InChIInChI=1S/C19H23NO/c1-12-8-9-14-11-15(12)18(20-19(14,2)3)17-10-13-6-4-5-7-16(13)21-17/h4-8,10,14-15,18,20H,9,11H2,1-3H3/t14-,15-,18-/m1/s1
InChIKeyUATABFBBEPCQQE-IIDMSEBBSA-N
MW281.40 g/mol
LogP4.83
Rot. Bonds1

About (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene

(1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 177381472) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene
PubChem CID177381472
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name(1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1cc3ccccc3o1)NC2(C)C
InChIInChI=1S/C19H23NO/c1-12-8-9-14-11-15(12)18(20-19(14,2)3)17-10-13-6-4-5-7-16(13)21-17/h4-8,10,14-15,18,20H,9,11H2,1-3H3/t14-,15-,18-/m1/s1
InChIKeyUATABFBBEPCQQE-IIDMSEBBSA-N
XLogP4.83
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene (CID 177381472) is (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene is CC1=CC[C@@H]2C[C@H]1[C@H](c1cc3ccccc3o1)NC2(C)C.
What is the InChIKey of (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is UATABFBBEPCQQE-IIDMSEBBSA-N. The full InChI is InChI=1S/C19H23NO/c1-12-8-9-14-11-15(12)18(20-19(14,2)3)17-10-13-6-4-5-7-16(13)21-17/h4-8,10,14-15,18,20H,9,11H2,1-3H3/t14-,15-,18-/m1/s1.
What are the key properties of (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
(1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 281.40 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-(1-benzofuran-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 177381472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).