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

C16H25NO6 — CID 57314580

IUPAC2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
SMILESCCOC(=O)C1CC2CC(CC(=O)O)CCC2CN1C(=O)OC
InChIInChI=1S/C16H25NO6/c1-3-23-15(20)13-8-12-6-10(7-14(18)19)4-5-11(12)9-17(13)16(21)22-2/h10-13H,3-9H2,1-2H3,(H,18,19)
InChIKeyYYXQBKCKQFQLLC-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.90
Rot. Bonds4

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

2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid (PubChem CID 57314580) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
PubChem CID57314580
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
SMILESCCOC(=O)C1CC2CC(CC(=O)O)CCC2CN1C(=O)OC
InChIInChI=1S/C16H25NO6/c1-3-23-15(20)13-8-12-6-10(7-14(18)19)4-5-11(12)9-17(13)16(21)22-2/h10-13H,3-9H2,1-2H3,(H,18,19)
InChIKeyYYXQBKCKQFQLLC-UHFFFAOYSA-N
XLogP1.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid (CID 57314580) is 2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic 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)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid is CCOC(=O)C1CC2CC(CC(=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)acetic acid?
The InChIKey is YYXQBKCKQFQLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-3-23-15(20)13-8-12-6-10(7-14(18)19)4-5-11(12)9-17(13)16(21)22-2/h10-13H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid?
2-(3-ethoxycarbonyl-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid has a molecular weight of 327.38 g/mol, XLogP of 1.90, 4 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)acetic acid is sourced from PubChem (CID 57314580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).