(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate

C13H23NO3 — CID 91705071

IUPAC(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC(O)CC1N2C
InChIInChI=1S/C13H23NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h8-12,15H,4-7H2,1-3H3
InChIKeyISEGEIWRXCOCGD-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds3

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

(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate (PubChem CID 91705071) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
PubChem CID91705071
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC(O)CC1N2C
InChIInChI=1S/C13H23NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h8-12,15H,4-7H2,1-3H3
InChIKeyISEGEIWRXCOCGD-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
The IUPAC name of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate (CID 91705071) is (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
The canonical SMILES for (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC2CC(O)CC1N2C.
What is the InChIKey of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
The InChIKey is ISEGEIWRXCOCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h8-12,15H,4-7H2,1-3H3.
What are the key properties of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate?
(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate is sourced from PubChem (CID 91705071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).