tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid

C21H27Cl2F3N2O3 — CID 69495992

About tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid

tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid (PubChem CID 69495992) has the molecular formula C21H27Cl2F3N2O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
• PubChem CID: 69495992
• Molecular Formula: C21H27Cl2F3N2O3
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.14
• IUPAC Name: tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
• SMILES: C=CC[C@](CN(C)C(=O)CC(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-28(18(30)31)19(2,3)4,14-7-8-15(22)16(23)10-14)12-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31)/t20-/m0/s1
• InChIKey: TYWSBRUBPOURTR-FQEVSTJZSA-N
• XLogP: 6.00
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid (CID 69495992) is tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid is C=CC[C@](CN(C)C(=O)CC(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?

The InChIKey is TYWSBRUBPOURTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-28(18(30)31)19(2,3)4,14-7-8-15(22)16(23)10-14)12-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31)/t20-/m0/s1.

What are the key properties of tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?

tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid has a molecular weight of 483.36 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid is sourced from PubChem (CID 69495992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).