(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid

C8H12N2O4 — CID 170305381

IUPAC(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)O
InChIInChI=1S/C8H12N2O4/c11-7(12)6-5-2-1-4(3-9-6)10(5)8(13)14/h4-6,9H,1-3H2,(H,11,12)(H,13,14)/t4-,5+,6+/m1/s1
InChIKeyFIZAGVYLGPEDEX-SRQIZXRXSA-N
MW200.19 g/mol
LogP-0.45
Rot. Bonds1

About (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid

(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid (PubChem CID 170305381) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
PubChem CID170305381
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)O
InChIInChI=1S/C8H12N2O4/c11-7(12)6-5-2-1-4(3-9-6)10(5)8(13)14/h4-6,9H,1-3H2,(H,11,12)(H,13,14)/t4-,5+,6+/m1/s1
InChIKeyFIZAGVYLGPEDEX-SRQIZXRXSA-N
XLogP-0.45
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The IUPAC name of (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid (CID 170305381) is (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid.
What is the SMILES notation for (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The canonical SMILES for (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid is O=C(O)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)O.
What is the InChIKey of (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The InChIKey is FIZAGVYLGPEDEX-SRQIZXRXSA-N. The full InChI is InChI=1S/C8H12N2O4/c11-7(12)6-5-2-1-4(3-9-6)10(5)8(13)14/h4-6,9H,1-3H2,(H,11,12)(H,13,14)/t4-,5+,6+/m1/s1.
What are the key properties of (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid is sourced from PubChem (CID 170305381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).