(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C14H22N2O4S — CID 81108217

IUPAC(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H22N2O4S/c17-12(18)11-8-21-9-16(11)13(19)15-6-5-14(20)4-2-1-3-10(14)7-15/h10-11,20H,1-9H2,(H,17,18)/t10?,11-,14?/m0/s1
InChIKeyUXWZRQQCSXGRST-CVZZAPKMSA-N
MW314.41 g/mol
LogP1.19
Rot. Bonds1

About (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 81108217) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID81108217
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H22N2O4S/c17-12(18)11-8-21-9-16(11)13(19)15-6-5-14(20)4-2-1-3-10(14)7-15/h10-11,20H,1-9H2,(H,17,18)/t10?,11-,14?/m0/s1
InChIKeyUXWZRQQCSXGRST-CVZZAPKMSA-N
XLogP1.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 81108217) is (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UXWZRQQCSXGRST-CVZZAPKMSA-N. The full InChI is InChI=1S/C14H22N2O4S/c17-12(18)11-8-21-9-16(11)13(19)15-6-5-14(20)4-2-1-3-10(14)7-15/h10-11,20H,1-9H2,(H,17,18)/t10?,11-,14?/m0/s1.
What are the key properties of (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 81108217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).