5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid

C14H24N2O3 — CID 55209645

IUPAC5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H24N2O3/c1-14(2,8-13(18)19)7-12(17)15-11-9-16-5-3-10(11)4-6-16/h10-11H,3-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRZRISANXHTVFEM-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.09
Rot. Bonds5

About 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid

5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 55209645) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID55209645
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H24N2O3/c1-14(2,8-13(18)19)7-12(17)15-11-9-16-5-3-10(11)4-6-16/h10-11H,3-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRZRISANXHTVFEM-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(cyclopropylamino)acetamide
CID 60687389
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266274
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
CID 61189494
3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 62934562
5-[(4-hydroxycyclohexyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933875
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240963
5-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934911
7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)heptanamide
CID 24703971

Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid (CID 55209645) is 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NC1CN2CCC1CC2.
What is the InChIKey of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is RZRISANXHTVFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,8-13(18)19)7-12(17)15-11-9-16-5-3-10(11)4-6-16/h10-11H,3-9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 55209645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).