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

C12H21N3O3 — CID 61189494

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3O3/c16-11(17)2-1-5-13-12(18)14-10-8-15-6-3-9(10)4-7-15/h9-10H,1-8H2,(H,16,17)(H2,13,14,18)
InChIKeyIJPQGBOUHJZYFJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.24
Rot. Bonds5

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

4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid (PubChem CID 61189494) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
PubChem CID61189494
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3O3/c16-11(17)2-1-5-13-12(18)14-10-8-15-6-3-9(10)4-7-15/h9-10H,1-8H2,(H,16,17)(H2,13,14,18)
InChIKeyIJPQGBOUHJZYFJ-UHFFFAOYSA-N
XLogP0.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007130
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266274
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55209645
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
CID 115571033
7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)heptanamide
CID 24703971
CID 175197170
CID 175197170
4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid
CID 122005456
4-[[(1R,2R)-2-ethoxycyclopentyl]carbamoylamino]butanoic acid
CID 122016980

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid (CID 61189494) is 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NC1CN2CCC1CC2.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is IJPQGBOUHJZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-11(17)2-1-5-13-12(18)14-10-8-15-6-3-9(10)4-7-15/h9-10H,1-8H2,(H,16,17)(H2,13,14,18).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid?
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 255.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61189494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).