(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate

C21H23ClF2N4O6 — CID 171640181

About (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate

(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640181) has the molecular formula C21H23ClF2N4O6 and a molecular weight of 500.89 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640181
• Molecular Formula: C21H23ClF2N4O6
• Molecular Weight: 500.89 g/mol
• Exact Mass: 500.13
• IUPAC Name: (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OC1CC1(F)F
• InChI: InChI=1S/C21H23ClF2N4O6/c1-9-5-10(17(30)26-9)6-14(16(29)19(32)25-2)27-18(31)12-7-11(22)3-4-13(12)28-20(33)34-15-8-21(15,23)24/h3-4,7,9-10,14-15H,5-6,8H2,1-2H3,(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t9-,10+,14+,15?/m1/s1
• InChIKey: UMMCEJGTKGMQRF-UOUDBUGJSA-N
• XLogP: 1.62
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.89
LogP ≤ 5	1.62
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 (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (CID 171640181) is (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OC1CC1(F)F.

What is the InChIKey of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is UMMCEJGTKGMQRF-UOUDBUGJSA-N. The full InChI is InChI=1S/C21H23ClF2N4O6/c1-9-5-10(17(30)26-9)6-14(16(29)19(32)25-2)27-18(31)12-7-11(22)3-4-13(12)28-20(33)34-15-8-21(15,23)24/h3-4,7,9-10,14-15H,5-6,8H2,1-2H3,(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t9-,10+,14+,15?/m1/s1.

What are the key properties of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 500.89 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).