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

C13H23NO3 — CID 82751983

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid
SMILESCCOC(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-17-12(13(15)16)9-14-8-7-10-5-3-4-6-11(10)14/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyXMWAVQIRUNEWEO-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds5

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

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid (PubChem CID 82751983) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid
PubChem CID82751983
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid
SMILESCCOC(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-17-12(13(15)16)9-14-8-7-10-5-3-4-6-11(10)14/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyXMWAVQIRUNEWEO-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-(2-methylpiperidin-1-yl)propanoic acid
CID 63069094
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
CID 82749801
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid
CID 82749831
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
2-ethoxy-3-piperidin-1-ylpropanoic acid
CID 63068223
1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750043
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylpropanehydrazide
CID 82752286
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxypropanoic acid
CID 79924761
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
CID 82750702

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid (CID 82751983) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid is CCOC(CN1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid?
The InChIKey is XMWAVQIRUNEWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-17-12(13(15)16)9-14-8-7-10-5-3-4-6-11(10)14/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-ethoxypropanoic acid is sourced from PubChem (CID 82751983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).