(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H21N3O2 — CID 155879885

IUPAC(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)(C)C(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)15(21)18-8-11-9-19(14(20)13(11)10-18)12-5-4-6-17-7-12/h4-7,11,13H,8-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyBYGVHDXRAFWMHZ-AAEUAGOBSA-N
MW287.36 g/mol
LogP1.55
Rot. Bonds1

About (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 155879885) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID155879885
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)(C)C(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)15(21)18-8-11-9-19(14(20)13(11)10-18)12-5-4-6-17-7-12/h4-7,11,13H,8-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyBYGVHDXRAFWMHZ-AAEUAGOBSA-N
XLogP1.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 155879885) is (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CC(C)(C)C(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is BYGVHDXRAFWMHZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)15(21)18-8-11-9-19(14(20)13(11)10-18)12-5-4-6-17-7-12/h4-7,11,13H,8-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 287.36 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 155879885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).