tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate

C33H34FN3O6 — CID 86758265

About tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate (PubChem CID 86758265) has the molecular formula C33H34FN3O6 and a molecular weight of 587.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate
• PubChem CID: 86758265
• Molecular Formula: C33H34FN3O6
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.24
• IUPAC Name: tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(COC2CCCCO2)c(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C33H34FN3O6/c1-33(2,3)43-32(40)37-27-16-23(20-42-31-13-6-7-14-41-31)25(24-11-4-5-12-26(24)34)17-28(27)36-30(39)18-29(38)22-10-8-9-21(15-22)19-35/h4-5,8-12,15-17,31H,6-7,13-14,18,20H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: DBCJIHSJIIGDPF-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate (CID 86758265) is tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(COC2CCCCO2)c(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(C#N)c1.

What is the InChIKey of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate?

The InChIKey is DBCJIHSJIIGDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O6/c1-33(2,3)43-32(40)37-27-16-23(20-42-31-13-6-7-14-41-31)25(24-11-4-5-12-26(24)34)17-28(27)36-30(39)18-29(38)22-10-8-9-21(15-22)19-35/h4-5,8-12,15-17,31H,6-7,13-14,18,20H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate?

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate has a molecular weight of 587.65 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate is sourced from PubChem (CID 86758265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).