(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid

C8H14N2O4 — CID 71263287

IUPAC(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCCN[C@H](C(=O)O)CN1
InChIInChI=1S/C8H14N2O4/c11-7(12)5-2-1-3-9-6(4-10-5)8(13)14/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyWQRDEVUBQLHINS-WDSKDSINSA-N
MW202.21 g/mol
LogP-1.13
Rot. Bonds2

About (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid

(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid (PubChem CID 71263287) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid
PubChem CID71263287
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCCN[C@H](C(=O)O)CN1
InChIInChI=1S/C8H14N2O4/c11-7(12)5-2-1-3-9-6(4-10-5)8(13)14/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyWQRDEVUBQLHINS-WDSKDSINSA-N
XLogP-1.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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argon;(2S)-pyrrolidine-2-carboxylic acid
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potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
pyrrolidine-2-carboxylic acid;yttrium
CID 21344974
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713
pyrrolidine-2-carboxylic acid;silver
CID 87701112
carbonic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70552648
CID 145362144
CID 145362144
(2S,6S)-1,5-diazonane-2,6-dicarboxylic acid
CID 70834767

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid?
The IUPAC name of (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid (CID 71263287) is (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid.
What is the SMILES notation for (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid?
The canonical SMILES for (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid is O=C(O)[C@@H]1CCCN[C@H](C(=O)O)CN1.
What is the InChIKey of (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid?
The InChIKey is WQRDEVUBQLHINS-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O4/c11-7(12)5-2-1-3-9-6(4-10-5)8(13)14/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid?
(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid has a molecular weight of 202.21 g/mol, XLogP of -1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1,4-diazocane-2,5-dicarboxylic acid is sourced from PubChem (CID 71263287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).