7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C12H21NO2 — CID 171952648

IUPAC7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESC=CCCC1(O)CC2COCC(C1)N2C
InChIInChI=1S/C12H21NO2/c1-3-4-5-12(14)6-10-8-15-9-11(7-12)13(10)2/h3,10-11,14H,1,4-9H2,2H3
InChIKeyMXQZGRMGRFBIBI-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.18
Rot. Bonds3

About 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171952648) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171952648
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESC=CCCC1(O)CC2COCC(C1)N2C
InChIInChI=1S/C12H21NO2/c1-3-4-5-12(14)6-10-8-15-9-11(7-12)13(10)2/h3,10-11,14H,1,4-9H2,2H3
InChIKeyMXQZGRMGRFBIBI-UHFFFAOYSA-N
XLogP1.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952651
3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile
CID 171952411
3-dec-9-enyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171955867
(1R,5R)-8-methyl-3-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-ol
CID 7223736
9-methyl-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963155
7-[2-(3-methoxyphenoxy)ethyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963578
9-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952313
benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952121
9-methyl-7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171962017
9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963925
3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171952605
9-methyl-3-propyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953156

Frequently Asked Questions

What is the IUPAC name of 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171952648) is 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is C=CCCC1(O)CC2COCC(C1)N2C.
What is the InChIKey of 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is MXQZGRMGRFBIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-4-5-12(14)6-10-8-15-9-11(7-12)13(10)2/h3,10-11,14H,1,4-9H2,2H3.
What are the key properties of 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 211.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).