2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid

C12H21N3O3 — CID 62639370

IUPAC2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3O3/c1-8(11(16)17)14(2)12(18)13-10-7-15-5-3-9(10)4-6-15/h8-10H,3-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyZPFVSKYEHVKQFD-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.20
Rot. Bonds3

About 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid

2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid (PubChem CID 62639370) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid
PubChem CID62639370
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3O3/c1-8(11(16)17)14(2)12(18)13-10-7-15-5-3-9(10)4-6-15/h8-10H,3-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyZPFVSKYEHVKQFD-UHFFFAOYSA-N
XLogP0.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682817
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
2-[methyl(3-tricyclo[3.2.1.02,4]octanylcarbamoyl)amino]propanoic acid
CID 114096749
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
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
(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid
CID 163629612
2-[methyl-[(3-methylcyclopentyl)carbamoyl]amino]propanoic acid
CID 114548788
(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
CID 61173160
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084927
(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962152
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283715

Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid (CID 62639370) is 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid?
The InChIKey is ZPFVSKYEHVKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(11(16)17)14(2)12(18)13-10-7-15-5-3-9(10)4-6-15/h8-10H,3-7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid?
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 62639370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).