3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C13H23NO4 — CID 103377903

IUPAC3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CC2CCC(C1)N2C
InChIInChI=1S/C13H23NO4/c1-8(15)9(2)18-13(12(16)17)6-10-4-5-11(7-13)14(10)3/h8-11,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyVZUHFXCRMYDQJH-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.85
Rot. Bonds4

About 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 103377903) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID103377903
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CC2CCC(C1)N2C
InChIInChI=1S/C13H23NO4/c1-8(15)9(2)18-13(12(16)17)6-10-4-5-11(7-13)14(10)3/h8-11,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyVZUHFXCRMYDQJH-UHFFFAOYSA-N
XLogP0.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxybutan-2-yloxy)-1-methylpiperidine-4-carboxylic acid
CID 103377739
1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
CID 103377847
1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
CID 103377832
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90704167
4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
CID 103377725
3-(3-hydroxybutan-2-yloxy)oxolane-3-carboxylic acid
CID 103377964
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103377905
3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60998086
8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 91037658
8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 54893127
(3-amino-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 61056846

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 103377903) is 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(O)C(C)OC1(C(=O)O)CC2CCC(C1)N2C.
What is the InChIKey of 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is VZUHFXCRMYDQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(15)9(2)18-13(12(16)17)6-10-4-5-11(7-13)14(10)3/h8-11,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 103377903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).