tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C25H39F9N3O7P — CID 121266489

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 121266489) has the molecular formula C25H39F9N3O7P and a molecular weight of 695.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 121266489
• Molecular Formula: C25H39F9N3O7P
• Molecular Weight: 695.56 g/mol
• Exact Mass: 695.24
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C25H39F9N3O7P/c1-7-9-16(45(41,42-12-23(28,29)20(26)27)43-13-24(30,31)25(32,33)34)35-18(38)15-10-8-11-37(15)19(39)17(14(2)3)36-21(40)44-22(4,5)6/h14-17,20H,7-13H2,1-6H3,(H,35,38)(H,36,40)/t15-,16?,17-,45?/m0/s1
• InChIKey: HNIFFEBLKSITHR-YOQCWIOYSA-N
• XLogP: 6.09
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.56
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 121266489) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is HNIFFEBLKSITHR-YOQCWIOYSA-N. The full InChI is InChI=1S/C25H39F9N3O7P/c1-7-9-16(45(41,42-12-23(28,29)20(26)27)43-13-24(30,31)25(32,33)34)35-18(38)15-10-8-11-37(15)19(39)17(14(2)3)36-21(40)44-22(4,5)6/h14-17,20H,7-13H2,1-6H3,(H,35,38)(H,36,40)/t15-,16?,17-,45?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 695.56 g/mol, XLogP of 6.09, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 121266489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).