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

C16H22N4O4 — CID 50965126

IUPAC(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)COC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H22N4O4/c1-11(2)8-24-15(23)20-7-12-6-19(14-17-4-3-5-18-14)9-16(12,10-20)13(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,21,22)/t12-,16-/m0/s1
InChIKeyHECVXKNJXFVGML-LRDDRELGSA-N
MW334.38 g/mol
LogP1.09
Rot. Bonds4

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

(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50965126) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50965126
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)COC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H22N4O4/c1-11(2)8-24-15(23)20-7-12-6-19(14-17-4-3-5-18-14)9-16(12,10-20)13(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,21,22)/t12-,16-/m0/s1
InChIKeyHECVXKNJXFVGML-LRDDRELGSA-N
XLogP1.09
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-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-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50965126) is (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-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-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)COC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HECVXKNJXFVGML-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11(2)8-24-15(23)20-7-12-6-19(14-17-4-3-5-18-14)9-16(12,10-20)13(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,21,22)/t12-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50965126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).