2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C12H19NO4 — CID 22067624

IUPAC2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCCCC2CC1C(=O)O
InChIInChI=1S/C12H19NO4/c1-17-12(16)13-7-9-5-3-2-4-8(9)6-10(13)11(14)15/h8-10H,2-7H2,1H3,(H,14,15)
InChIKeyPXLOJDVAYNAXBF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22067624) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22067624
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCCCC2CC1C(=O)O
InChIInChI=1S/C12H19NO4/c1-17-12(16)13-7-9-5-3-2-4-8(9)6-10(13)11(14)15/h8-10H,2-7H2,1H3,(H,14,15)
InChIKeyPXLOJDVAYNAXBF-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 22067624) is 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is COC(=O)N1CC2CCCCC2CC1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PXLOJDVAYNAXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-17-12(16)13-7-9-5-3-2-4-8(9)6-10(13)11(14)15/h8-10H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22067624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).