(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C11H13NO2 — CID 1092119

IUPAC(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C11H13NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeySKFOSDNQLGCEHM-JTQLQIEISA-N
MW191.23 g/mol
LogP1.13
Rot. Bonds1

About (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 1092119) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID1092119
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C11H13NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeySKFOSDNQLGCEHM-JTQLQIEISA-N
XLogP1.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 1092119) is (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SKFOSDNQLGCEHM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 1092119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).