tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H38F2N4O6 — CID 21017469

About tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21017469) has the molecular formula C25H38F2N4O6 and a molecular weight of 528.60 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21017469
• Molecular Formula: C25H38F2N4O6
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.28
• IUPAC Name: tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CC=C)NC(=O)C1CC(F)(F)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C25H38F2N4O6/c1-9-11-15(17(32)20(34)28-12-10-2)29-19(33)16-13-25(26,27)14-31(16)21(35)18(23(3,4)5)30-22(36)37-24(6,7)8/h9-10,15-16,18H,1-2,11-14H2,3-8H3,(H,28,34)(H,29,33)(H,30,36)
• InChIKey: SBRPDECUJFZEDC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21017469) is tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)C(CC=C)NC(=O)C1CC(F)(F)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SBRPDECUJFZEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2N4O6/c1-9-11-15(17(32)20(34)28-12-10-2)29-19(33)16-13-25(26,27)14-31(16)21(35)18(23(3,4)5)30-22(36)37-24(6,7)8/h9-10,15-16,18H,1-2,11-14H2,3-8H3,(H,28,34)(H,29,33)(H,30,36).

What are the key properties of tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 528.60 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21017469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).