ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate

C13H24N2O2 — CID 82749801

IUPACethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
SMILESCCOC(=O)C(N)CN1CCC2CCCCC21
InChIInChI=1S/C13H24N2O2/c1-2-17-13(16)11(14)9-15-8-7-10-5-3-4-6-12(10)15/h10-12H,2-9,14H2,1H3
InChIKeyHFLUUAGEMQOMRW-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.14
Rot. Bonds4

About ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate

ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate (PubChem CID 82749801) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
PubChem CID82749801
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
SMILESCCOC(=O)C(N)CN1CCC2CCCCC21
InChIInChI=1S/C13H24N2O2/c1-2-17-13(16)11(14)9-15-8-7-10-5-3-4-6-12(10)15/h10-12H,2-9,14H2,1H3
InChIKeyHFLUUAGEMQOMRW-UHFFFAOYSA-N
XLogP1.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid
CID 82751983
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
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 82749943
ethyl 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-oxopentanoate
CID 103484567
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylpropanehydrazide
CID 82752286
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethylbutan-2-amine
CID 82746824
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
CID 82750702
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid
CID 82749831
1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750043
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine
CID 82750721

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate?
The IUPAC name of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate (CID 82749801) is ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate.
What is the SMILES notation for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate?
The canonical SMILES for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate is CCOC(=O)C(N)CN1CCC2CCCCC21.
What is the InChIKey of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate?
The InChIKey is HFLUUAGEMQOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-2-17-13(16)11(14)9-15-8-7-10-5-3-4-6-12(10)15/h10-12H,2-9,14H2,1H3.
What are the key properties of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate?
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate has a molecular weight of 240.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate is sourced from PubChem (CID 82749801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).