3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid

C15H27N3O3 — CID 65266274

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NC1CN2CCC1CC2)C(C)(C)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-14(2,12(19)20)15(3,4)17-13(21)16-11-9-18-7-5-10(11)6-8-18/h10-11H,5-9H2,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyUNNSMSRFUVHJNJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.27
Rot. Bonds4

About 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid

3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65266274) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65266274
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NC1CN2CCC1CC2)C(C)(C)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-14(2,12(19)20)15(3,4)17-13(21)16-11-9-18-7-5-10(11)6-8-18/h10-11H,5-9H2,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyUNNSMSRFUVHJNJ-UHFFFAOYSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid with MolForge

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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
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
2,2,3-trimethyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 65266273
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
CID 61189494
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55209645
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007130
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084927
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266531
2-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylpentanoic acid
CID 105366139
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
3-[(3,3-dimethylcyclopentyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 114549071

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid (CID 65266274) is 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)NC1CN2CCC1CC2)C(C)(C)C(=O)O.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is UNNSMSRFUVHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-14(2,12(19)20)15(3,4)17-13(21)16-11-9-18-7-5-10(11)6-8-18/h10-11H,5-9H2,1-4H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).