4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C17H30N2O2 — CID 102631044

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC2CN3CCC2CC3)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C17H30N2O2/c1-11-14(5-4-13(16(20)21)17(11,2)3)18-15-10-19-8-6-12(15)7-9-19/h11-15,18H,4-10H2,1-3H3,(H,20,21)
InChIKeyMUHMWCOEHOENIB-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.20
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102631044) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102631044
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC2CN3CCC2CC3)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C17H30N2O2/c1-11-14(5-4-13(16(20)21)17(11,2)3)18-15-10-19-8-6-12(15)7-9-19/h11-15,18H,4-10H2,1-3H3,(H,20,21)
InChIKeyMUHMWCOEHOENIB-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid
CID 102631038
4-(2-bicyclo[2.2.1]heptanylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631050
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049
4-[(3,3-dimethylcyclopentyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631115
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630569
2,2,3-trimethyl-4-(morpholine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 102627668
4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631026
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 107987004
4-(4-aminopentanoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629437
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 102627518
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102631044) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC2CN3CCC2CC3)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is MUHMWCOEHOENIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-11-14(5-4-13(16(20)21)17(11,2)3)18-15-10-19-8-6-12(15)7-9-19/h11-15,18H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 294.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 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-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102631044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).