4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid

C12H21N3O4 — CID 114007130

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3O4/c16-10(11(17)18)1-4-13-12(19)14-9-7-15-5-2-8(9)3-6-15/h8-10,16H,1-7H2,(H,17,18)(H2,13,14,19)
InChIKeyRFMFYLFCUOYOIR-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.78
Rot. Bonds5

About 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid

4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid (PubChem CID 114007130) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
PubChem CID114007130
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3O4/c16-10(11(17)18)1-4-13-12(19)14-9-7-15-5-2-8(9)3-6-15/h8-10,16H,1-7H2,(H,17,18)(H2,13,14,19)
InChIKeyRFMFYLFCUOYOIR-UHFFFAOYSA-N
XLogP-0.78
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
CID 61189494
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840239
(2S)-2-hydroxy-4-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 107838707
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
CID 107838097
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084927
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266274
4-[(1-ethylpiperidin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838981

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid (CID 114007130) is 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)NC1CN2CCC1CC2.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid?
The InChIKey is RFMFYLFCUOYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c16-10(11(17)18)1-4-13-12(19)14-9-7-15-5-2-8(9)3-6-15/h8-10,16H,1-7H2,(H,17,18)(H2,13,14,19).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid?
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 114007130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).