methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C15H15ClFNO4 — CID 163309462

About methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 163309462) has the molecular formula C15H15ClFNO4 and a molecular weight of 327.74 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
• PubChem CID: 163309462
• Molecular Formula: C15H15ClFNO4
• Molecular Weight: 327.74 g/mol
• Exact Mass: 327.07
• IUPAC Name: methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
• SMILES: COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc(Cl)ccc1F)C2
• InChI: InChI=1S/C15H15ClFNO4/c1-21-14(20)15-7-18(5-9(15)6-22-8-15)13(19)11-4-10(16)2-3-12(11)17/h2-4,9H,5-8H2,1H3/t9-,15-/m0/s1
• InChIKey: QDMJFXYFKDQFJP-VFZGTOFNSA-N
• XLogP: 1.74
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.74
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?

The IUPAC name of methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 163309462) is methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

What is the SMILES notation for methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?

The canonical SMILES for methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc(Cl)ccc1F)C2.

What is the InChIKey of methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?

The InChIKey is QDMJFXYFKDQFJP-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H15ClFNO4/c1-21-14(20)15-7-18(5-9(15)6-22-8-15)13(19)11-4-10(16)2-3-12(11)17/h2-4,9H,5-8H2,1H3/t9-,15-/m0/s1.

What are the key properties of methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?

methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 327.74 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 163309462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).