1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C18H21NO — CID 19366468

IUPAC1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC#Cc1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIInChI=1S/C18H21NO/c1-3-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)18(15)17(20)4-2/h1,5-8,14-16,18-19H,4,9-11H2,2H3
InChIKeyUNPQPXPFTAGFPD-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 19366468) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID19366468
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC#Cc1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIInChI=1S/C18H21NO/c1-3-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)18(15)17(20)4-2/h1,5-8,14-16,18-19H,4,9-11H2,2H3
InChIKeyUNPQPXPFTAGFPD-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 19366468) is 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is C#Cc1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1.
What is the InChIKey of 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is UNPQPXPFTAGFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)18(15)17(20)4-2/h1,5-8,14-16,18-19H,4,9-11H2,2H3.
What are the key properties of 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 267.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 19366468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).