(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate

C13H23NO4 — CID 123987526

IUPAC(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(O)C2CC(O)CC1N2C
InChIInChI=1S/C13H23NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h7-12,15-16H,4-6H2,1-3H3
InChIKeyDSOAOEFDXTZFDT-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.14
Rot. Bonds3

About (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate

(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate (PubChem CID 123987526) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
PubChem CID123987526
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(O)C2CC(O)CC1N2C
InChIInChI=1S/C13H23NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h7-12,15-16H,4-6H2,1-3H3
InChIKeyDSOAOEFDXTZFDT-UHFFFAOYSA-N
XLogP0.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
The IUPAC name of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate (CID 123987526) is (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate.
What is the SMILES notation for (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
The canonical SMILES for (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate is CCC(C)C(=O)OC1C(O)C2CC(O)CC1N2C.
What is the InChIKey of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
The InChIKey is DSOAOEFDXTZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h7-12,15-16H,4-6H2,1-3H3.
What are the key properties of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate has a molecular weight of 257.33 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate is sourced from PubChem (CID 123987526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).