3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol

C12H21NO — CID 171952497

IUPAC3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCC=C(C)C1(O)CC2CCCC(C1)N2
InChIInChI=1S/C12H21NO/c1-3-9(2)12(14)7-10-5-4-6-11(8-12)13-10/h3,10-11,13-14H,4-8H2,1-2H3
InChIKeyRMAPBKHVBPXEBG-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.99
Rot. Bonds1

About 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol

3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952497) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171952497
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCC=C(C)C1(O)CC2CCCC(C1)N2
InChIInChI=1S/C12H21NO/c1-3-9(2)12(14)7-10-5-4-6-11(8-12)13-10/h3,10-11,13-14H,4-8H2,1-2H3
InChIKeyRMAPBKHVBPXEBG-UHFFFAOYSA-N
XLogP1.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3,3-Trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952303
3-(2-Methylprop-1-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 79190226
4-(Cycloocten-1-yl)-1-propan-2-ylpiperidin-4-ol
CID 106650853
4-(Cyclohexen-1-yl)-1-propan-2-ylpiperidin-4-ol
CID 106650854
4-(Cycloocten-1-yl)piperidin-4-ol
CID 106650881
4-(Cyclohexen-1-yl)piperidin-4-ol
CID 106650882
4-(Cyclohepten-1-yl)piperidin-4-ol
CID 106650883
3-(Cycloocten-1-yl)piperidin-3-ol
CID 106650906
3-(Cyclohexen-1-yl)piperidin-3-ol
CID 106650907
3-(Cycloocten-1-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106650912
3-(Cyclohexen-1-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106650913
3-(Cyclohepten-1-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106650914

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol (CID 171952497) is 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol is CC=C(C)C1(O)CC2CCCC(C1)N2.
What is the InChIKey of 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RMAPBKHVBPXEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-9(2)12(14)7-10-5-4-6-11(8-12)13-10/h3,10-11,13-14H,4-8H2,1-2H3.
What are the key properties of 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol?
3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 195.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).