1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C20H27NO — CID 70300233

IUPAC1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC=C(CC)c1ccc([C@H]2CC3CC[C@@H](N3)[C@H]2C(=O)CC)cc1
InChIInChI=1S/C20H27NO/c1-4-13(3)14-6-8-15(9-7-14)17-12-16-10-11-18(21-16)20(17)19(22)5-2/h6-9,16-18,20-21H,3-5,10-12H2,1-2H3/t16?,17-,18-,20+/m1/s1
InChIKeyBCPSKSMDCXRDRS-HLXRUJDUSA-N
MW297.44 g/mol
LogP4.31
Rot. Bonds5

About 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 70300233) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID70300233
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC=C(CC)c1ccc([C@H]2CC3CC[C@@H](N3)[C@H]2C(=O)CC)cc1
InChIInChI=1S/C20H27NO/c1-4-13(3)14-6-8-15(9-7-14)17-12-16-10-11-18(21-16)20(17)19(22)5-2/h6-9,16-18,20-21H,3-5,10-12H2,1-2H3/t16?,17-,18-,20+/m1/s1
InChIKeyBCPSKSMDCXRDRS-HLXRUJDUSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 70300233) is 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is C=C(CC)c1ccc([C@H]2CC3CC[C@@H](N3)[C@H]2C(=O)CC)cc1.
What is the InChIKey of 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is BCPSKSMDCXRDRS-HLXRUJDUSA-N. The full InChI is InChI=1S/C20H27NO/c1-4-13(3)14-6-8-15(9-7-14)17-12-16-10-11-18(21-16)20(17)19(22)5-2/h6-9,16-18,20-21H,3-5,10-12H2,1-2H3/t16?,17-,18-,20+/m1/s1.
What are the key properties of 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 297.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 70300233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).