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

C12H21NO2 — CID 67612150

IUPAC2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN1CC2CCCCC2CC1C(=O)O
InChIInChI=1S/C12H21NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyQMIDMSXZGUVRGT-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.97
Rot. Bonds2

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

2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67612150) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID67612150
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN1CC2CCCCC2CC1C(=O)O
InChIInChI=1S/C12H21NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyQMIDMSXZGUVRGT-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 67612150) is 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is CCN1CC2CCCCC2CC1C(=O)O.
What is the InChIKey of 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QMIDMSXZGUVRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67612150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).