2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol

C13H19NO7 — CID 87932085

IUPAC2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol
SMILESC#C[C@@]1(O)CN2CCC1CC2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H13NO.C4H6O6/c1-2-9(11)7-10-5-3-8(9)4-6-10;5-1(3(7)8)2(6)4(9)10/h1,8,11H,3-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m1./s1
InChIKeyWGUKWKJCWRPHOU-SBSPUUFOSA-N
MW301.29 g/mol
LogP-2.05
Rot. Bonds3

About 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol

2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 87932085) has the molecular formula C13H19NO7 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID87932085
Molecular FormulaC13H19NO7
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol
SMILESC#C[C@@]1(O)CN2CCC1CC2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H13NO.C4H6O6/c1-2-9(11)7-10-5-3-8(9)4-6-10;5-1(3(7)8)2(6)4(9)10/h1,8,11H,3-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m1./s1
InChIKeyWGUKWKJCWRPHOU-SBSPUUFOSA-N
XLogP-2.05
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol (CID 87932085) is 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol is C#C[C@@]1(O)CN2CCC1CC2.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is WGUKWKJCWRPHOU-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H13NO.C4H6O6/c1-2-9(11)7-10-5-3-8(9)4-6-10;5-1(3(7)8)2(6)4(9)10/h1,8,11H,3-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m1./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol?
2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 301.29 g/mol, XLogP of -2.05, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 87932085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).