(3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C9H15NO3 — CID 11972343

IUPAC(3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CC[C@@H]1C[C@H](O)C2C(=O)O
InChIInChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6?,7+,8?/m1/s1
InChIKeyPHMBVCPLDPDESM-RRABCLCVSA-N
MW185.22 g/mol
LogP-0.09
Rot. Bonds1

About (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 11972343) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID11972343
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CC[C@@H]1C[C@H](O)C2C(=O)O
InChIInChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6?,7+,8?/m1/s1
InChIKeyPHMBVCPLDPDESM-RRABCLCVSA-N
XLogP-0.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 11972343) is (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1C2CC[C@@H]1C[C@H](O)C2C(=O)O.
What is the InChIKey of (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is PHMBVCPLDPDESM-RRABCLCVSA-N. The full InChI is InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6?,7+,8?/m1/s1.
What are the key properties of (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 11972343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).