(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol

C22H23FN2O3 — CID 51495593

About (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol (PubChem CID 51495593) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
• PubChem CID: 51495593
• Molecular Formula: C22H23FN2O3
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.17
• IUPAC Name: (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
• SMILES: C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1-c1ccc(F)cc1
• InChI: InChI=1S/C22H23FN2O3/c1-16(26)12-24(13-17-4-9-21-22(11-17)28-15-27-21)14-20-3-2-10-25(20)19-7-5-18(23)6-8-19/h2-11,16,26H,12-15H2,1H3/t16-/m1/s1
• InChIKey: GUPJAPMFTYHZPV-MRXNPFEDSA-N
• XLogP: 3.73
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol?

The IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol (CID 51495593) is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol.

What is the SMILES notation for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol?

The canonical SMILES for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol is C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1-c1ccc(F)cc1.

What is the InChIKey of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol?

The InChIKey is GUPJAPMFTYHZPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-16(26)12-24(13-17-4-9-21-22(11-17)28-15-27-21)14-20-3-2-10-25(20)19-7-5-18(23)6-8-19/h2-11,16,26H,12-15H2,1H3/t16-/m1/s1.

What are the key properties of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol?

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol has a molecular weight of 382.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 51495593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).