cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate

C20H22ClFN4O6 — CID 171640182

About cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate

cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640182) has the molecular formula C20H22ClFN4O6 and a molecular weight of 468.87 g/mol. Its IUPAC name is cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640182
• Molecular Formula: C20H22ClFN4O6
• Molecular Weight: 468.87 g/mol
• Exact Mass: 468.12
• IUPAC Name: cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CNC(=O)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)c(F)cc1NC(=O)OC1CC1
• InChI: InChI=1S/C20H22ClFN4O6/c1-23-19(30)16(27)15(6-9-4-5-24-17(9)28)25-18(29)11-7-12(21)13(22)8-14(11)26-20(31)32-10-2-3-10/h7-10,15H,2-6H2,1H3,(H,23,30)(H,24,28)(H,25,29)(H,26,31)
• InChIKey: WPDDNPJWNLVVNH-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.87
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate (CID 171640182) is cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate is CNC(=O)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)c(F)cc1NC(=O)OC1CC1.

What is the InChIKey of cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is WPDDNPJWNLVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O6/c1-23-19(30)16(27)15(6-9-4-5-24-17(9)28)25-18(29)11-7-12(21)13(22)8-14(11)26-20(31)32-10-2-3-10/h7-10,15H,2-6H2,1H3,(H,23,30)(H,24,28)(H,25,29)(H,26,31).

What are the key properties of cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 468.87 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl N-[4-chloro-5-fluoro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).