2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid

C14H23NO5 — CID 54155398

IUPAC2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid
SMILESCC12CCC(C(OC(CC(=O)O)C(=O)O)C1)C(C)(C)N2
InChIInChI=1S/C14H23NO5/c1-13(2)8-4-5-14(3,15-13)7-10(8)20-9(12(18)19)6-11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOKRNZQLFWUQPKM-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.24
Rot. Bonds5

About 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid

2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid (PubChem CID 54155398) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid.

Molecular Properties

Compound Name2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid
PubChem CID54155398
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid
SMILESCC12CCC(C(OC(CC(=O)O)C(=O)O)C1)C(C)(C)N2
InChIInChI=1S/C14H23NO5/c1-13(2)8-4-5-14(3,15-13)7-10(8)20-9(12(18)19)6-11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOKRNZQLFWUQPKM-UHFFFAOYSA-N
XLogP1.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid?
The IUPAC name of 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid (CID 54155398) is 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid.
What is the SMILES notation for 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid?
The canonical SMILES for 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid is CC12CCC(C(OC(CC(=O)O)C(=O)O)C1)C(C)(C)N2.
What is the InChIKey of 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid?
The InChIKey is OKRNZQLFWUQPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-13(2)8-4-5-14(3,15-13)7-10(8)20-9(12(18)19)6-11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid?
2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid has a molecular weight of 285.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid is sourced from PubChem (CID 54155398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).