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

C12H22N2O2 — CID 102725793

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid
SMILESNCC(C(=O)O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H22N2O2/c13-8-11(12(15)16)14-7-3-5-9-4-1-2-6-10(9)14/h9-11H,1-8,13H2,(H,15,16)/t9-,10-,11?/m1/s1
InChIKeyZZLMTMHVFBXHJT-DIOIDXFWSA-N
MW226.32 g/mol
LogP1.05
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid (PubChem CID 102725793) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid
PubChem CID102725793
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid
SMILESNCC(C(=O)O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H22N2O2/c13-8-11(12(15)16)14-7-3-5-9-4-1-2-6-10(9)14/h9-11H,1-8,13H2,(H,15,16)/t9-,10-,11?/m1/s1
InChIKeyZZLMTMHVFBXHJT-DIOIDXFWSA-N
XLogP1.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid (CID 102725793) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid is NCC(C(=O)O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid?
The InChIKey is ZZLMTMHVFBXHJT-DIOIDXFWSA-N. The full InChI is InChI=1S/C12H22N2O2/c13-8-11(12(15)16)14-7-3-5-9-4-1-2-6-10(9)14/h9-11H,1-8,13H2,(H,15,16)/t9-,10-,11?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid is sourced from PubChem (CID 102725793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).