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

C13H22N2O3 — CID 82749831

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid
SMILESCC(=O)NC(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9(16)14-11(13(17)18)8-15-7-6-10-4-2-3-5-12(10)15/h10-12H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyYDUONQLHDGZNIB-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.84
Rot. Bonds4

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

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid (PubChem CID 82749831) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid
PubChem CID82749831
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid
SMILESCC(=O)NC(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9(16)14-11(13(17)18)8-15-7-6-10-4-2-3-5-12(10)15/h10-12H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyYDUONQLHDGZNIB-UHFFFAOYSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylpropanehydrazide
CID 82752286
2-acetamido-3-(2-ethylpyrrolidin-1-yl)propanoic acid
CID 64581919
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid
CID 82751983
2-acetamido-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 64582491
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
CID 82749801
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
CID 65320590
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338
2-acetamido-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propanoic acid
CID 64582737
2-acetamido-3-(4-methoxy-2-methylpiperidin-1-yl)propanoic acid
CID 114221286
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid (CID 82749831) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid is CC(=O)NC(CN1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid?
The InChIKey is YDUONQLHDGZNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(16)14-11(13(17)18)8-15-7-6-10-4-2-3-5-12(10)15/h10-12H,2-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 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-acetamidopropanoic acid is sourced from PubChem (CID 82749831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).