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

C19H31NO6 — CID 57289614

IUPAC2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid
SMILESCCOC(=O)C1CC2CC(CC(CC)C(=O)O)CCC2CN1C(=O)OC
InChIInChI=1S/C19H31NO6/c1-4-13(17(21)22)8-12-6-7-14-11-20(19(24)25-3)16(10-15(14)9-12)18(23)26-5-2/h12-16H,4-11H2,1-3H3,(H,21,22)
InChIKeyMMFJUOWXLKPZOF-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.92
Rot. Bonds6

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

2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid (PubChem CID 57289614) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid
PubChem CID57289614
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid
SMILESCCOC(=O)C1CC2CC(CC(CC)C(=O)O)CCC2CN1C(=O)OC
InChIInChI=1S/C19H31NO6/c1-4-13(17(21)22)8-12-6-7-14-11-20(19(24)25-3)16(10-15(14)9-12)18(23)26-5-2/h12-16H,4-11H2,1-3H3,(H,21,22)
InChIKeyMMFJUOWXLKPZOF-UHFFFAOYSA-N
XLogP2.92
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid?
The IUPAC name of 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid (CID 57289614) is 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid is CCOC(=O)C1CC2CC(CC(CC)C(=O)O)CCC2CN1C(=O)OC.
What is the InChIKey of 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid?
The InChIKey is MMFJUOWXLKPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6/c1-4-13(17(21)22)8-12-6-7-14-11-20(19(24)25-3)16(10-15(14)9-12)18(23)26-5-2/h12-16H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid?
2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid has a molecular weight of 369.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)methyl]butanoic acid is sourced from PubChem (CID 57289614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).