5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid

C15H26N2O3 — CID 11943346

IUPAC5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O
InChIInChI=1S/C15H26N2O3/c1-2-11-10-17-7-6-12(11)8-13(17)9-16-14(18)4-3-5-15(19)20/h11-13H,2-10H2,1H3,(H,16,18)(H,19,20)/t11-,12-,13+/m0/s1
InChIKeyVYAZPSUIEKYUNP-RWMBFGLXSA-N
MW282.38 g/mol
LogP1.48
Rot. Bonds7

About 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid

5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid (PubChem CID 11943346) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
PubChem CID11943346
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O
InChIInChI=1S/C15H26N2O3/c1-2-11-10-17-7-6-12(11)8-13(17)9-16-14(18)4-3-5-15(19)20/h11-13H,2-10H2,1H3,(H,16,18)(H,19,20)/t11-,12-,13+/m0/s1
InChIKeyVYAZPSUIEKYUNP-RWMBFGLXSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid (CID 11943346) is 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is VYAZPSUIEKYUNP-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-11-10-17-7-6-12(11)8-13(17)9-16-14(18)4-3-5-15(19)20/h11-13H,2-10H2,1H3,(H,16,18)(H,19,20)/t11-,12-,13+/m0/s1.
What are the key properties of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 11943346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).