[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C29H30FNO5 — CID 2099967

About [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2099967) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
• PubChem CID: 2099967
• Molecular Formula: C29H30FNO5
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(C)n1C[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C29H30FNO5/c1-19-14-24(20(2)31(19)16-23-17-34-26-10-3-4-11-27(26)36-23)25(32)18-35-28(33)29(12-5-6-13-29)21-8-7-9-22(30)15-21/h3-4,7-11,14-15,23H,5-6,12-13,16-18H2,1-2H3/t23-/m0/s1
• InChIKey: DLLRQGNLFNIZQC-QHCPKHFHSA-N
• XLogP: 5.32
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?

The IUPAC name of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2099967) is [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

What is the SMILES notation for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?

The canonical SMILES for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is Cc1cc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(C)n1C[C@H]1COc2ccccc2O1.

What is the InChIKey of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?

The InChIKey is DLLRQGNLFNIZQC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-19-14-24(20(2)31(19)16-23-17-34-26-10-3-4-11-27(26)36-23)25(32)18-35-28(33)29(12-5-6-13-29)21-8-7-9-22(30)15-21/h3-4,7-11,14-15,23H,5-6,12-13,16-18H2,1-2H3/t23-/m0/s1.

What are the key properties of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?

[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2099967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).