3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid

C12H19NO3 — CID 70439324

IUPAC3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid
SMILESO=C(O)CCC1CCC2CCCCN2C1=O
InChIInChI=1S/C12H19NO3/c14-11(15)7-5-9-4-6-10-3-1-2-8-13(10)12(9)16/h9-10H,1-8H2,(H,14,15)
InChIKeyZIDOIUGAHIKIOR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.64
Rot. Bonds3

About 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid

3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid (PubChem CID 70439324) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid
PubChem CID70439324
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid
SMILESO=C(O)CCC1CCC2CCCCN2C1=O
InChIInChI=1S/C12H19NO3/c14-11(15)7-5-9-4-6-10-3-1-2-8-13(10)12(9)16/h9-10H,1-8H2,(H,14,15)
InChIKeyZIDOIUGAHIKIOR-UHFFFAOYSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 117011098
3-(1-cycloheptylpiperidin-2-yl)propanoic acid
CID 65062233
3-(3-cycloheptyl-2-oxo-1,3-oxazinan-6-yl)propanoic acid
CID 117011111
6-benzyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 86151500
2-(2-oxo-1-piperidin-4-ylpiperidin-3-yl)acetic acid
CID 115043734
(3R)-1-cyclopropyl-2-oxopiperidine-3-carboxylic acid
CID 129371536
3-(3-cyclopentyl-2-oxo-1,3-oxazinan-5-yl)propanoic acid
CID 117011208
6-amino-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 117273495
3-[(1R)-2-oxocyclododecyl]propanoic acid
CID 7018981
3-[1-(3,5-dimethylcyclohexyl)piperidin-2-yl]propanoic acid
CID 64730669
1-cycloheptyl-3-hydroxypiperidin-2-one
CID 117014090
(2R,8aR)-2-amino-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 124680679

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid (CID 70439324) is 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid is O=C(O)CCC1CCC2CCCCN2C1=O.
What is the InChIKey of 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid?
The InChIKey is ZIDOIUGAHIKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-11(15)7-5-9-4-6-10-3-1-2-8-13(10)12(9)16/h9-10H,1-8H2,(H,14,15).
What are the key properties of 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid?
3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl)propanoic acid is sourced from PubChem (CID 70439324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).