(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid

C9H13NO4 — CID 155164101

IUPAC(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
SMILESO=C(O)C1C[C@H]2CC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C9H13NO4/c11-8(12)5-3-6-1-2-7(4-5)10(6)9(13)14/h5-7H,1-4H2,(H,11,12)(H,13,14)/t5?,6-,7+
InChIKeyZNPJIYNABXPBRN-DGUCWDHESA-N
MW199.21 g/mol
LogP0.99
Rot. Bonds1

About (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid

(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid (PubChem CID 155164101) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
PubChem CID155164101
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
SMILESO=C(O)C1C[C@H]2CC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C9H13NO4/c11-8(12)5-3-6-1-2-7(4-5)10(6)9(13)14/h5-7H,1-4H2,(H,11,12)(H,13,14)/t5?,6-,7+
InChIKeyZNPJIYNABXPBRN-DGUCWDHESA-N
XLogP0.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
The IUPAC name of (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid (CID 155164101) is (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
The canonical SMILES for (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid is O=C(O)C1C[C@H]2CC[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
The InChIKey is ZNPJIYNABXPBRN-DGUCWDHESA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)5-3-6-1-2-7(4-5)10(6)9(13)14/h5-7H,1-4H2,(H,11,12)(H,13,14)/t5?,6-,7+.
What are the key properties of (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid is sourced from PubChem (CID 155164101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).