(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C11H19NO2 — CID 5288070

IUPAC(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyYKQLYDHGCIEUMU-AEJSXWLSSA-N
MW197.28 g/mol
LogP1.58
Rot. Bonds1

About (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 5288070) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID5288070
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyYKQLYDHGCIEUMU-AEJSXWLSSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 5288070) is (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.
What is the InChIKey of (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YKQLYDHGCIEUMU-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 5288070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).