methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C17H19N5O4 — CID 162633310

About methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162633310) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
• PubChem CID: 162633310
• Molecular Formula: C17H19N5O4
• Molecular Weight: 357.37 g/mol
• Exact Mass: 357.14
• IUPAC Name: methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
• SMILES: COC(=O)[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(-n3cnnn3)cc1)C2
• InChI: InChI=1S/C17H19N5O4/c1-25-16(24)17-9-21(7-13(17)8-26-10-17)15(23)6-12-2-4-14(5-3-12)22-11-18-19-20-22/h2-5,11,13H,6-10H2,1H3/t13-,17-/m0/s1
• InChIKey: OZLMUYIEAAWILV-GUYCJALGSA-N
• XLogP: -0.15
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.37
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162633310) is methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

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

The canonical SMILES for methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(-n3cnnn3)cc1)C2.

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

The InChIKey is OZLMUYIEAAWILV-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-25-16(24)17-9-21(7-13(17)8-26-10-17)15(23)6-12-2-4-14(5-3-12)22-11-18-19-20-22/h2-5,11,13H,6-10H2,1H3/t13-,17-/m0/s1.

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

methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 357.37 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162633310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).