3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C13H22N2O3 — CID 63703779

IUPAC3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C13H22N2O3/c1-9(2)15(10(3)16)13(12(17)18)8-14-6-4-11(13)5-7-14/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyQTZJUWXNEUISOD-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.79
Rot. Bonds3

About 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 63703779) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID63703779
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C13H22N2O3/c1-9(2)15(10(3)16)13(12(17)18)8-14-6-4-11(13)5-7-14/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyQTZJUWXNEUISOD-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid with MolForge

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Related Compounds

3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
4-[acetyl(propan-2-yl)amino]-3-methylpiperidine-4-carboxylic acid
CID 114500621
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053
2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
1-[acetyl(propan-2-yl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 106822740
(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 1240873
(1S,5R)-2-ethyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118116625
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
CID 62399038
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557
S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305558
(3R,4S)-3-amino-1-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 96735288

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 63703779) is 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is CC(=O)N(C(C)C)C1(C(=O)O)CN2CCC1CC2.
What is the InChIKey of 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is QTZJUWXNEUISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)15(10(3)16)13(12(17)18)8-14-6-4-11(13)5-7-14/h9,11H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 63703779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).