3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid

C17H27NO6 — CID 22906276

IUPAC3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid
SMILESCCOC(=O)C1CC2CC(CCC(=O)O)CCC2CN1C(=O)OC
InChIInChI=1S/C17H27NO6/c1-3-24-16(21)14-9-13-8-11(5-7-15(19)20)4-6-12(13)10-18(14)17(22)23-2/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyMDRVHLXBWQPEKD-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.29
Rot. Bonds5

About 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid

3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid (PubChem CID 22906276) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid
PubChem CID22906276
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid
SMILESCCOC(=O)C1CC2CC(CCC(=O)O)CCC2CN1C(=O)OC
InChIInChI=1S/C17H27NO6/c1-3-24-16(21)14-9-13-8-11(5-7-15(19)20)4-6-12(13)10-18(14)17(22)23-2/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyMDRVHLXBWQPEKD-UHFFFAOYSA-N
XLogP2.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid (CID 22906276) is 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid is CCOC(=O)C1CC2CC(CCC(=O)O)CCC2CN1C(=O)OC.
What is the InChIKey of 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid?
The InChIKey is MDRVHLXBWQPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-3-24-16(21)14-9-13-8-11(5-7-15(19)20)4-6-12(13)10-18(14)17(22)23-2/h11-14H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid?
3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid has a molecular weight of 341.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)propanoic acid is sourced from PubChem (CID 22906276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).