(3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C12H17N3O2S — CID 72862495

IUPAC(3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(Cc3cncs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H17N3O2S/c1-14-3-9-4-15(5-10-2-13-8-18-10)7-12(9,6-14)11(16)17/h2,8-9H,3-7H2,1H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyPLMVKZLSZUATPJ-CABZTGNLSA-N
MW267.35 g/mol
LogP0.59
Rot. Bonds3

About (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72862495) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72862495
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(Cc3cncs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H17N3O2S/c1-14-3-9-4-15(5-10-2-13-8-18-10)7-12(9,6-14)11(16)17/h2,8-9H,3-7H2,1H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyPLMVKZLSZUATPJ-CABZTGNLSA-N
XLogP0.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72862495) is (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN1C[C@H]2CN(Cc3cncs3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PLMVKZLSZUATPJ-CABZTGNLSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-14-3-9-4-15(5-10-2-13-8-18-10)7-12(9,6-14)11(16)17/h2,8-9H,3-7H2,1H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-(1,3-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72862495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).