1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H23NO2 — CID 59450731

IUPAC1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)(C)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-13(2,3)14-10-7-5-4-6-9(10)8-11(14)12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)
InChIKeyREHAKSVSNCNRRS-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.50
Rot. Bonds1

About 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 59450731) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID59450731
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)(C)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-13(2,3)14-10-7-5-4-6-9(10)8-11(14)12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)
InChIKeyREHAKSVSNCNRRS-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 58849893
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59701515
1-(2-hydroxycycloheptyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469494
(2S,3aS,6aS)-1,2-ditert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 159306478
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid
CID 11398216
1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 104936971

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 59450731) is 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)(C)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is REHAKSVSNCNRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)14-10-7-5-4-6-9(10)8-11(14)12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 59450731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).