bis(4-azaniumylcyclohexane-1-carboxylate);hydrate

C14H28N2O5 — CID 139059415

IUPACbis(4-azaniumylcyclohexane-1-carboxylate);hydrate
SMILESO.[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1.[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1
InChIInChI=1S/2C7H13NO2.H2O/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*5-6H,1-4,8H2,(H,9,10);1H2/t5-,6+;5-,6-;
InChIKeyURQFLPAENPOYMK-GOXUJDCSSA-N
MW304.39 g/mol
LogP-3.75
Rot. Bonds2

About bis(4-azaniumylcyclohexane-1-carboxylate);hydrate

bis(4-azaniumylcyclohexane-1-carboxylate);hydrate (PubChem CID 139059415) has the molecular formula C14H28N2O5 and a molecular weight of 304.39 g/mol. Its IUPAC name is bis(4-azaniumylcyclohexane-1-carboxylate);hydrate.

Molecular Properties

Compound Namebis(4-azaniumylcyclohexane-1-carboxylate);hydrate
PubChem CID139059415
Molecular FormulaC14H28N2O5
Molecular Weight304.39 g/mol
Exact Mass304.20
IUPAC Namebis(4-azaniumylcyclohexane-1-carboxylate);hydrate
SMILESO.[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1.[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1
InChIInChI=1S/2C7H13NO2.H2O/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*5-6H,1-4,8H2,(H,9,10);1H2/t5-,6+;5-,6-;
InChIKeyURQFLPAENPOYMK-GOXUJDCSSA-N
XLogP-3.75
TPSA167.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 5-3.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Aminocyclohexanecarboxylic acid
CID 171560
Methyl (1r,4r)-4-aminocyclohexane-1-carboxylate hydrochloride
CID 18521575
4-Aminocyclohexane-1-carboxylic acid hydrochloride
CID 24720880
4-[(4-Aminocyclohexyl)methyl]cyclohexan-1-amine;decanedioic acid
CID 157950484
4-[(4-Aminocyclohexyl)methyl]cyclohexan-1-amine;dodecanedioic acid
CID 161986741
cis-4-Ammoniocyclohexanecarboxylate
CID 40482209
Methyl 4-aminocyclohexanecarboxylate
CID 422580
3-[(2S)-2-aminocyclohexyl]propanoic acid
CID 91355542
Ammonium 4-aminocyclohexanecarboxylate
CID 129809521
cis-4-Carboxycyclohexanaminiumoxalate:oxalic acid
CID 139146426
4,4'-Iminodicyclohexanecarboxylic acid
CID 90478385
(4-Carboxycyclohexyl)azanium
CID 4518459

Frequently Asked Questions

What is the IUPAC name of bis(4-azaniumylcyclohexane-1-carboxylate);hydrate?
The IUPAC name of bis(4-azaniumylcyclohexane-1-carboxylate);hydrate (CID 139059415) is bis(4-azaniumylcyclohexane-1-carboxylate);hydrate.
What is the SMILES notation for bis(4-azaniumylcyclohexane-1-carboxylate);hydrate?
The canonical SMILES for bis(4-azaniumylcyclohexane-1-carboxylate);hydrate is O.[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1.[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1.
What is the InChIKey of bis(4-azaniumylcyclohexane-1-carboxylate);hydrate?
The InChIKey is URQFLPAENPOYMK-GOXUJDCSSA-N. The full InChI is InChI=1S/2C7H13NO2.H2O/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*5-6H,1-4,8H2,(H,9,10);1H2/t5-,6+;5-,6-;.
What are the key properties of bis(4-azaniumylcyclohexane-1-carboxylate);hydrate?
bis(4-azaniumylcyclohexane-1-carboxylate);hydrate has a molecular weight of 304.39 g/mol, XLogP of -3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-azaniumylcyclohexane-1-carboxylate);hydrate is sourced from PubChem (CID 139059415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).