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

C11H19NO4 — CID 123970916

IUPAC(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate
SMILESCCC(=O)OC1C(O)C2CC(O)CC1N2C
InChIInChI=1S/C11H19NO4/c1-3-9(14)16-11-8-5-6(13)4-7(10(11)15)12(8)2/h6-8,10-11,13,15H,3-5H2,1-2H3
InChIKeyIDTJFYSTCXQPOP-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.49
Rot. Bonds2

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

(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate (PubChem CID 123970916) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate.

Molecular Properties

Compound Name(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate
PubChem CID123970916
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate
SMILESCCC(=O)OC1C(O)C2CC(O)CC1N2C
InChIInChI=1S/C11H19NO4/c1-3-9(14)16-11-8-5-6(13)4-7(10(11)15)12(8)2/h6-8,10-11,13,15H,3-5H2,1-2H3
InChIKeyIDTJFYSTCXQPOP-UHFFFAOYSA-N
XLogP-0.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Celgosivir
CID 60734
8-Azabicyclo[3.2.1]octane-3,6-diol, diacetate (ester)
CID 565072
3-Acetoxy-6-hydroxytropane
CID 565059
3-Hydroxy-6-acetoxytropane
CID 14413733
3-Hydroxy-6-(2-methylbutyryloxy)tropane
CID 91705071
3-Hydroxy-6-isobutyryloxytropane
CID 91750084
3-Isovaleryloxy-6-hydroxytropane
CID 91750087
Valeroidine
CID 443012
Celgosivir Hydrochloride
CID 3033824
(6-Acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) butanoate
CID 44403119
(6-Acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hexanoate
CID 44403120
(8-Methyl-6-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) propanoate
CID 44403135

Frequently Asked Questions

What is the IUPAC name of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate?
The IUPAC name of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate (CID 123970916) is (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate.
What is the SMILES notation for (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate?
The canonical SMILES for (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate is CCC(=O)OC1C(O)C2CC(O)CC1N2C.
What is the InChIKey of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate?
The InChIKey is IDTJFYSTCXQPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-9(14)16-11-8-5-6(13)4-7(10(11)15)12(8)2/h6-8,10-11,13,15H,3-5H2,1-2H3.
What are the key properties of (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate?
(3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate has a molecular weight of 229.28 g/mol, XLogP of -0.49, 2 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) propanoate is sourced from PubChem (CID 123970916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).