1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

C13H24N2O8 — CID 161499680

IUPAC1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESNC1CN2CCC1CC2.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H14N2.C6H8O7.H2O/c8-7-5-9-3-1-6(7)2-4-9;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-7H,1-5,8H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyWGRCQSJMPSCJPV-UHFFFAOYSA-N
MW336.34 g/mol
LogP-2.03
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (PubChem CID 161499680) has the molecular formula C13H24N2O8 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
PubChem CID161499680
Molecular FormulaC13H24N2O8
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESNC1CN2CCC1CC2.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H14N2.C6H8O7.H2O/c8-7-5-9-3-1-6(7)2-4-9;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-7H,1-5,8H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyWGRCQSJMPSCJPV-UHFFFAOYSA-N
XLogP-2.03
TPSA192.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (CID 161499680) is 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is NC1CN2CCC1CC2.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The InChIKey is WGRCQSJMPSCJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C6H8O7.H2O/c8-7-5-9-3-1-6(7)2-4-9;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-7H,1-5,8H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate has a molecular weight of 336.34 g/mol, XLogP of -2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is sourced from PubChem (CID 161499680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).