4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C12H22N2O3 — CID 102630911

IUPAC4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCC(N)=O)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C12H22N2O3/c1-7-9(14-6-10(13)15)5-4-8(11(16)17)12(7,2)3/h7-9,14H,4-6H2,1-3H3,(H2,13,15)(H,16,17)
InChIKeyBKBIEYXZFOWKJX-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.59
Rot. Bonds4

About 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630911) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630911
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCC(N)=O)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C12H22N2O3/c1-7-9(14-6-10(13)15)5-4-8(11(16)17)12(7,2)3/h7-9,14H,4-6H2,1-3H3,(H2,13,15)(H,16,17)
InChIKeyBKBIEYXZFOWKJX-UHFFFAOYSA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085
4-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630793
4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630939
2,2,3-trimethyl-4-(sulfamoylamino)cyclohexane-1-carboxylic acid
CID 102627992
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-[2-(2-hydroxyethoxy)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630855
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629379
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629465
2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 102630885
4-[(3,3-dimethylcyclopentyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631115

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630911) is 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NCC(N)=O)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is BKBIEYXZFOWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7-9(14-6-10(13)15)5-4-8(11(16)17)12(7,2)3/h7-9,14H,4-6H2,1-3H3,(H2,13,15)(H,16,17).
What are the key properties of 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).