(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

C38H43Cl2N5O9 — CID 159269256

About (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 159269256) has the molecular formula C38H43Cl2N5O9 and a molecular weight of 784.69 g/mol. Its IUPAC name is (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
• PubChem CID: 159269256
• Molecular Formula: C38H43Cl2N5O9
• Molecular Weight: 784.69 g/mol
• Exact Mass: 783.24
• IUPAC Name: (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
• SMILES: ClCCl.[C-]#[N+][C@@]1(C)C[C@@H](C(=O)OCC)N(C(=O)C(C)C)[C@H]1c1ccc2c(c1)OCO2.[C-]#[N+][C@@]1(C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O5.C17H17N3O4.CH2Cl2/c1-6-25-19(24)14-10-20(4,21-5)17(22(14)18(23)12(2)3)13-7-8-15-16(9-13)27-11-26-15;1-9-16(22)20-11(15(21)19-9)7-17(2,18-3)14(20)10-4-5-12-13(6-10)24-8-23-12;2-1-3/h7-9,12,14,17H,6,10-11H2,1-4H3;4-6,9,11,14H,7-8H2,1-2H3,(H,19,21);1H2/t14-,17-,20-;9-,11-,14-,17-;/m00./s1
• InChIKey: KXMMMTXARYYJDY-CTPXVKFMSA-N
• XLogP: 5.63
• TPSA: 141.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?

The IUPAC name of (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 159269256) is (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is ClCCl.[C-]#[N+][C@@]1(C)C[C@@H](C(=O)OCC)N(C(=O)C(C)C)[C@H]1c1ccc2c(c1)OCO2.[C-]#[N+][C@@]1(C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?

The InChIKey is KXMMMTXARYYJDY-CTPXVKFMSA-N. The full InChI is InChI=1S/C20H24N2O5.C17H17N3O4.CH2Cl2/c1-6-25-19(24)14-10-20(4,21-5)17(22(14)18(23)12(2)3)13-7-8-15-16(9-13)27-11-26-15;1-9-16(22)20-11(15(21)19-9)7-17(2,18-3)14(20)10-4-5-12-13(6-10)24-8-23-12;2-1-3/h7-9,12,14,17H,6,10-11H2,1-4H3;4-6,9,11,14H,7-8H2,1-2H3,(H,19,21);1H2/t14-,17-,20-;9-,11-,14-,17-;/m00./s1.

What are the key properties of (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?

(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 784.69 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 159269256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).