3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid

C13H23NO2 — CID 82750528

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H23NO2/c1-13(2,12(15)16)9-14-8-7-10-5-3-4-6-11(10)14/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyHJAYBSQYLBAWNH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds3

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 82750528) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID82750528
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H23NO2/c1-13(2,12(15)16)9-14-8-7-10-5-3-4-6-11(10)14/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyHJAYBSQYLBAWNH-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-amino-2-cyclopropylpropanoic acid
CID 82751459
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62270681
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpropanoic acid
CID 65324915
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
CID 79620591
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 102728025
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 65324305
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-cyclopropylpropan-2-amine
CID 82750399
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
3-(3-amino-2-methylpyrrolidin-1-yl)-2,2-dimethylpropanoic acid
CID 130558045
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 82752526
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
CID 82749846

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid (CID 82750528) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid is CC(C)(CN1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is HJAYBSQYLBAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,12(15)16)9-14-8-7-10-5-3-4-6-11(10)14/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 82750528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).