methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate

C13H24N2O2 — CID 102725778

IUPACmethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate
SMILESCOC(=O)C(CN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H24N2O2/c1-17-13(16)12(9-14)15-8-4-6-10-5-2-3-7-11(10)15/h10-12H,2-9,14H2,1H3/t10-,11-,12?/m1/s1
InChIKeyBPEMKTHWUPRBIN-XFKKCKKNSA-N
MW240.35 g/mol
LogP1.14
Rot. Bonds3

About methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate

methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate (PubChem CID 102725778) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate
PubChem CID102725778
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate
SMILESCOC(=O)C(CN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H24N2O2/c1-17-13(16)12(9-14)15-8-4-6-10-5-2-3-7-11(10)15/h10-12H,2-9,14H2,1H3/t10-,11-,12?/m1/s1
InChIKeyBPEMKTHWUPRBIN-XFKKCKKNSA-N
XLogP1.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate?
The IUPAC name of methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate (CID 102725778) is methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate.
What is the SMILES notation for methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate?
The canonical SMILES for methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate is COC(=O)C(CN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate?
The InChIKey is BPEMKTHWUPRBIN-XFKKCKKNSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-17-13(16)12(9-14)15-8-4-6-10-5-2-3-7-11(10)15/h10-12H,2-9,14H2,1H3/t10-,11-,12?/m1/s1.
What are the key properties of methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate?
methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate has a molecular weight of 240.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate is sourced from PubChem (CID 102725778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).