4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C16H26N2O3 — CID 102630569

IUPAC4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)N2CC=CCC2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C16H26N2O3/c1-11-13(8-7-12(14(19)20)16(11,2)3)17-15(21)18-9-5-4-6-10-18/h4-5,11-13H,6-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHNLSZZVFOGEPPB-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.48
Rot. Bonds2

About 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630569) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630569
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)N2CC=CCC2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C16H26N2O3/c1-11-13(8-7-12(14(19)20)16(11,2)3)17-15(21)18-9-5-4-6-10-18/h4-5,11-13H,6-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHNLSZZVFOGEPPB-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trimethyl-4-(morpholine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 102627668
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631044
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 107987004
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 102627518
4-(4-aminopentanoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629437
2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 102629383
2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627697
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631024
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049
2,2,3-trimethyl-4-[(1-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 107971728
2,2,3-trimethyl-4-[(1-methylimidazol-2-yl)amino]cyclohexane-1-carboxylic acid
CID 102628071

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630569) is 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC(=O)N2CC=CCC2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is HNLSZZVFOGEPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11-13(8-7-12(14(19)20)16(11,2)3)17-15(21)18-9-5-4-6-10-18/h4-5,11-13H,6-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).