[(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate

C24H27FN2O7S — CID 122420659

About [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate

[(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (PubChem CID 122420659) has the molecular formula C24H27FN2O7S and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
• PubChem CID: 122420659
• Molecular Formula: C24H27FN2O7S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.15
• IUPAC Name: [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
• SMILES: CCN1CC[C@H](OCc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2OC(=O)O)OC[C@@H]2C[C@H]32)C1
• InChI: InChI=1S/C24H27FN2O7S/c1-2-27-8-7-17(11-27)32-13-15-9-16(25)3-6-21(15)35(30,31)26-20-5-4-18-19-10-14(19)12-33-22(18)23(20)34-24(28)29/h3-6,9,14,17,19,26H,2,7-8,10-13H2,1H3,(H,28,29)/t14-,17-,19-/m0/s1
• InChIKey: ADUJVWCMEQYNRC-FNHZYXHNSA-N
• XLogP: 3.79
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The IUPAC name of [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (CID 122420659) is [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

What is the SMILES notation for [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The canonical SMILES for [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is CCN1CC[C@H](OCc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2OC(=O)O)OC[C@@H]2C[C@H]32)C1.

What is the InChIKey of [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The InChIKey is ADUJVWCMEQYNRC-FNHZYXHNSA-N. The full InChI is InChI=1S/C24H27FN2O7S/c1-2-27-8-7-17(11-27)32-13-15-9-16(25)3-6-21(15)35(30,31)26-20-5-4-18-19-10-14(19)12-33-22(18)23(20)34-24(28)29/h3-6,9,14,17,19,26H,2,7-8,10-13H2,1H3,(H,28,29)/t14-,17-,19-/m0/s1.

What are the key properties of [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

[(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate has a molecular weight of 506.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 122420659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).