(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C19H18FNO3 — CID 126455320

About (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 126455320) has the molecular formula C19H18FNO3 and a molecular weight of 327.35 g/mol. Its IUPAC name is (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• PubChem CID: 126455320
• Molecular Formula: C19H18FNO3
• Molecular Weight: 327.35 g/mol
• Exact Mass: 327.13
• IUPAC Name: (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• SMILES: O=C(O)[C@@]12COc3cccc(F)c3[C@@H]1CN(Cc1ccccc1)C2
• InChI: InChI=1S/C19H18FNO3/c20-15-7-4-8-16-17(15)14-10-21(9-13-5-2-1-3-6-13)11-19(14,12-24-16)18(22)23/h1-8,14H,9-12H2,(H,22,23)/t14-,19-/m0/s1
• InChIKey: DGBSGJMHZSVQFT-LIRRHRJNSA-N
• XLogP: 2.89
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.35
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The IUPAC name of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 126455320) is (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

What is the SMILES notation for (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The canonical SMILES for (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12COc3cccc(F)c3[C@@H]1CN(Cc1ccccc1)C2.

What is the InChIKey of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The InChIKey is DGBSGJMHZSVQFT-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-15-7-4-8-16-17(15)14-10-21(9-13-5-2-1-3-6-13)11-19(14,12-24-16)18(22)23/h1-8,14H,9-12H2,(H,22,23)/t14-,19-/m0/s1.

What are the key properties of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 327.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 126455320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).