methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate

C13H24N2O2 — CID 113292420

IUPACmethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate
SMILESCCC(NC1CCN2CCCCC12)C(=O)OC
InChIInChI=1S/C13H24N2O2/c1-3-10(13(16)17-2)14-11-7-9-15-8-5-4-6-12(11)15/h10-12,14H,3-9H2,1-2H3
InChIKeyDBXCITTVZUPNKO-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.15
Rot. Bonds4

About methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate

methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate (PubChem CID 113292420) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate
PubChem CID113292420
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate
SMILESCCC(NC1CCN2CCCCC12)C(=O)OC
InChIInChI=1S/C13H24N2O2/c1-3-10(13(16)17-2)14-11-7-9-15-8-5-4-6-12(11)15/h10-12,14H,3-9H2,1-2H3
InChIKeyDBXCITTVZUPNKO-UHFFFAOYSA-N
XLogP1.15
TPSA41.57 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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
CID 13175076
methyl (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate dihydrochloride
CID 86650927
Methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate
CID 178087683
(3S,8aS)-Methyl octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
CID 10559393
Pyrrolo[1,2-a]pyrazine-3-carboxylic acid, octahydro-, methyl ester, (3R-trans)-(9CI)
CID 10583633
(1S,8aS)-Methyl octahydropyrrolo[1,2-a]pyrazine-1-carboxylate
CID 15870280
methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate
CID 43723678
Methyl 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate
CID 54968011
Butyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)acetate
CID 54968014
Methyl 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate
CID 54968809
Methyl 2-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propanoate
CID 55106962
Methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate
CID 60780803

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate (CID 113292420) is methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate is CCC(NC1CCN2CCCCC12)C(=O)OC.
What is the InChIKey of methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate?
The InChIKey is DBXCITTVZUPNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-10(13(16)17-2)14-11-7-9-15-8-5-4-6-12(11)15/h10-12,14H,3-9H2,1-2H3.
What are the key properties of methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate?
methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate has a molecular weight of 240.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate is sourced from PubChem (CID 113292420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).