(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H21N3O4 — CID 50975419

IUPAC(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)on1
InChIInChI=1S/C15H21N3O4/c1-9(2)11-4-12(22-16-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h4,9-10H,5-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
InChIKeyJLAYKWFSSUJNJH-BONVTDFDSA-N
MW307.35 g/mol
LogP0.89
Rot. Bonds3

About (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50975419) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50975419
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)on1
InChIInChI=1S/C15H21N3O4/c1-9(2)11-4-12(22-16-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h4,9-10H,5-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
InChIKeyJLAYKWFSSUJNJH-BONVTDFDSA-N
XLogP0.89
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-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 (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50975419) is (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-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-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)c1cc(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)on1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JLAYKWFSSUJNJH-BONVTDFDSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)11-4-12(22-16-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h4,9-10H,5-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.89, 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-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50975419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).