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

C16H26N2O3 — CID 82764549

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)N1CCC2CCCCC21
InChIInChI=1S/C16H26N2O3/c1-16(14(19)20)9-4-7-13(16)17-15(21)18-10-8-11-5-2-3-6-12(11)18/h11-13H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyFREGWPOPUNAWLY-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.60
Rot. Bonds2

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

2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82764549) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82764549
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)N1CCC2CCCCC21
InChIInChI=1S/C16H26N2O3/c1-16(14(19)20)9-4-7-13(16)17-15(21)18-10-8-11-5-2-3-6-12(11)18/h11-13H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyFREGWPOPUNAWLY-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid (CID 82764549) is 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is FREGWPOPUNAWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(14(19)20)9-4-7-13(16)17-15(21)18-10-8-11-5-2-3-6-12(11)18/h11-13H,2-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82764549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).