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

C20H28N4O3 — CID 72839373

IUPAC(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1cnc(N2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C20H28N4O3/c1-13(2)15-7-21-19(22-8-15)24-10-16-9-23(11-20(16,12-24)18(26)27)17(25)14-5-3-4-6-14/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,26,27)/t16-,20-/m1/s1
InChIKeyXAGIGRIXICAJAI-OXQOHEQNSA-N
MW372.47 g/mol
LogP2.14
Rot. Bonds4

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

(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72839373) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72839373
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1cnc(N2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C20H28N4O3/c1-13(2)15-7-21-19(22-8-15)24-10-16-9-23(11-20(16,12-24)18(26)27)17(25)14-5-3-4-6-14/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,26,27)/t16-,20-/m1/s1
InChIKeyXAGIGRIXICAJAI-OXQOHEQNSA-N
XLogP2.14
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-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)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72839373) is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)c1cnc(N2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XAGIGRIXICAJAI-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)15-7-21-19(22-8-15)24-10-16-9-23(11-20(16,12-24)18(26)27)17(25)14-5-3-4-6-14/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,26,27)/t16-,20-/m1/s1.
What are the key properties of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(5-propan-2-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72839373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).