tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate

C26H37FN2O7S — CID 161010289

About tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate

tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate (PubChem CID 161010289) has the molecular formula C26H37FN2O7S and a molecular weight of 540.65 g/mol. Its IUPAC name is tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate
• PubChem CID: 161010289
• Molecular Formula: C26H37FN2O7S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.23
• IUPAC Name: tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate
• SMILES: C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)N(C(=O)OC(C)(C)C)C1=O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C26H37FN2O7S/c1-18(20-10-11-21(27)22(14-20)35-16-19-8-9-19)17-37(33,34)13-7-5-6-12-28-15-23(30)29(24(28)31)25(32)36-26(2,3)4/h10-11,14,18-19H,5-9,12-13,15-17H2,1-4H3/t18-/m0/s1
• InChIKey: MLUCIYHRBFUYLK-SFHVURJKSA-N
• XLogP: 4.50
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate (CID 161010289) is tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate is C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)N(C(=O)OC(C)(C)C)C1=O)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?

The InChIKey is MLUCIYHRBFUYLK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37FN2O7S/c1-18(20-10-11-21(27)22(14-20)35-16-19-8-9-19)17-37(33,34)13-7-5-6-12-28-15-23(30)29(24(28)31)25(32)36-26(2,3)4/h10-11,14,18-19H,5-9,12-13,15-17H2,1-4H3/t18-/m0/s1.

What are the key properties of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?

tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate is sourced from PubChem (CID 161010289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).