(3S,6S)-diazinane-3,6-dicarboxylic acid

C6H10N2O4 — CID 131115204

IUPAC(3S,6S)-diazinane-3,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](C(=O)O)NN1
InChIInChI=1S/C6H10N2O4/c9-5(10)3-1-2-4(6(11)12)8-7-3/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyBKSMPSWTFMWDBD-IMJSIDKUSA-N
MW174.16 g/mol
LogP-1.22
Rot. Bonds2

About (3S,6S)-diazinane-3,6-dicarboxylic acid

(3S,6S)-diazinane-3,6-dicarboxylic acid (PubChem CID 131115204) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is (3S,6S)-diazinane-3,6-dicarboxylic acid.

Molecular Properties

Compound Name(3S,6S)-diazinane-3,6-dicarboxylic acid
PubChem CID131115204
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name(3S,6S)-diazinane-3,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](C(=O)O)NN1
InChIInChI=1S/C6H10N2O4/c9-5(10)3-1-2-4(6(11)12)8-7-3/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyBKSMPSWTFMWDBD-IMJSIDKUSA-N
XLogP-1.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-pyrazolidine-3,5-dicarboxylic acid
CID 131008103
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(3S)-diazepane-3-carboxylic acid
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(2S,5R)-5-methylpyrrolidine-2-carboxylic acid
CID 6995039
bis((2S,5S)-5-hydroxypyrrolidine-2-carboxylic acid);silver
CID 50897483
(2R,5R)-5-carbamoylpyrrolidine-2-carboxylic acid
CID 112757650
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(6S)-piperidine-2,6-dicarboxylic acid
CID 126584428
azetidine-2-carboxylic acid;hydrochloride
CID 45358168
5-hydroxypiperidine-2-carboxylic acid;hydrochloride
CID 50896271
(2S,5R)-5-hydroxy-6-oxopiperidine-2-carboxylic acid
CID 68848721
(2R,5S)-5-hydroxypiperidine-2-carboxylic acid;hydrochloride
CID 146013112

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-diazinane-3,6-dicarboxylic acid?
The IUPAC name of (3S,6S)-diazinane-3,6-dicarboxylic acid (CID 131115204) is (3S,6S)-diazinane-3,6-dicarboxylic acid.
What is the SMILES notation for (3S,6S)-diazinane-3,6-dicarboxylic acid?
The canonical SMILES for (3S,6S)-diazinane-3,6-dicarboxylic acid is O=C(O)[C@@H]1CC[C@@H](C(=O)O)NN1.
What is the InChIKey of (3S,6S)-diazinane-3,6-dicarboxylic acid?
The InChIKey is BKSMPSWTFMWDBD-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H10N2O4/c9-5(10)3-1-2-4(6(11)12)8-7-3/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (3S,6S)-diazinane-3,6-dicarboxylic acid?
(3S,6S)-diazinane-3,6-dicarboxylic acid has a molecular weight of 174.16 g/mol, XLogP of -1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-diazinane-3,6-dicarboxylic acid is sourced from PubChem (CID 131115204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).