(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C10H11NO2 — CID 2733226

IUPAC(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
InChIKeyBWKMGYQJPOAASG-VIFPVBQESA-N
MW177.20 g/mol
LogP0.79
Rot. Bonds1

About (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 2733226) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID2733226
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
InChIKeyBWKMGYQJPOAASG-VIFPVBQESA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 2733226) is (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is BWKMGYQJPOAASG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 2733226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).