azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate

C9H15NO6 — CID 139145721

IUPACazanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
SMILESO=C([O-])C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.[NH4+]
InChIInChI=1S/C9H12O6.H3N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1H3
InChIKeyGAGSIBZKBJYWSD-UHFFFAOYSA-N
MW233.22 g/mol
LogP-0.69
Rot. Bonds3

About azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate

azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate (PubChem CID 139145721) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameazanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
PubChem CID139145721
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Nameazanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
SMILESO=C([O-])C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.[NH4+]
InChIInChI=1S/C9H12O6.H3N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1H3
InChIKeyGAGSIBZKBJYWSD-UHFFFAOYSA-N
XLogP-0.69
TPSA151.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,5-trihydroxycyclohexane-1-carboxylate
CID 153412779
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
sodium 3-hydroxycyclobutane-1-carboxylate
CID 146154009
3-bromocyclobutane-1-carboxylate
CID 177065798
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
calcium cyclohexane-1,3-dicarboxylate
CID 140879538
trans-(3R,4R)-3,4-dibromocyclopentane-1-carboxylic acid
CID 737099
azanium cyclobutanecarboxylate
CID 160775595
3-methylcyclobutane-1-carboxylic acid
CID 3044406
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
bicyclo[4.3.1]dec-3-ene-8-carboxylic acid
CID 123500272
(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 98112257

Frequently Asked Questions

What is the IUPAC name of azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate?
The IUPAC name of azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate (CID 139145721) is azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate.
What is the SMILES notation for azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate?
The canonical SMILES for azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate is O=C([O-])C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.[NH4+].
What is the InChIKey of azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate?
The InChIKey is GAGSIBZKBJYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6.H3N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1H3.
What are the key properties of azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate?
azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate has a molecular weight of 233.22 g/mol, XLogP of -0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate is sourced from PubChem (CID 139145721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).