1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H28N2O3 — CID 103463179

IUPAC1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC(C)(C)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-4-16(2,3)10-17-15(21)18-12-8-6-5-7-11(12)9-13(18)14(19)20/h11-13H,4-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKINLGHYYLLLUKZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.85
Rot. Bonds4

About 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 103463179) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID103463179
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC(C)(C)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-4-16(2,3)10-17-15(21)18-12-8-6-5-7-11(12)9-13(18)14(19)20/h11-13H,4-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKINLGHYYLLLUKZ-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103995933
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61184043
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
1-[(2-methylcyclopropyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 62410736
(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124710440
1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 86775904
(2S,3aR,7aR)-1-(2-propoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145897

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 103463179) is 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCC(C)(C)CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KINLGHYYLLLUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-4-16(2,3)10-17-15(21)18-12-8-6-5-7-11(12)9-13(18)14(19)20/h11-13H,4-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 103463179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).