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

C14H25N3O3 — CID 103927540

IUPAC(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-14(2,3)11(12(18)19)16-13(20)15-10-8-17-6-4-9(10)5-7-17/h9-11H,4-8H2,1-3H3,(H,18,19)(H2,15,16,20)/t10?,11-/m0/s1
InChIKeySCNXXWHSXXRQEH-DTIOYNMSSA-N
MW283.37 g/mol
LogP0.88
Rot. Bonds3

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

(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 103927540) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID103927540
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-14(2,3)11(12(18)19)16-13(20)15-10-8-17-6-4-9(10)5-7-17/h9-11H,4-8H2,1-3H3,(H,18,19)(H2,15,16,20)/t10?,11-/m0/s1
InChIKeySCNXXWHSXXRQEH-DTIOYNMSSA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[1-Azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263439
2-(1-Azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791514
(2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
CID 174223476
3-Methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
CID 174228663
(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid
CID 175892956
(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 940532
(2S)-3-methyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 944412
3-Methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 4522753
3-Methyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 4649678
3-Methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 5207491
(2R)-3-methyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 28378615
(2S)-3-methyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 28378619

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 103927540) is (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)NC1CN2CCC1CC2)C(=O)O.
What is the InChIKey of (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is SCNXXWHSXXRQEH-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-14(2,3)11(12(18)19)16-13(20)15-10-8-17-6-4-9(10)5-7-17/h9-11H,4-8H2,1-3H3,(H,18,19)(H2,15,16,20)/t10?,11-/m0/s1.
What are the key properties of (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 283.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).