tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid

C25H28F3N3O3 — CID 118289762

About tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118289762) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 118289762
• Molecular Formula: C25H28F3N3O3
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.21
• IUPAC Name: tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1CCN(C2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1
• InChI: InChI=1S/C25H28F3N3O3/c1-24(2,3)31(23(32)33)19-10-12-30(15-19)22-20-14-17(6-9-21(20)34-13-11-29-22)16-4-7-18(8-5-16)25(26,27)28/h4-9,14,19H,10-13,15H2,1-3H3,(H,32,33)
• InChIKey: MVLQTUXUCPPDSG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid (CID 118289762) is tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(C2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1.

What is the InChIKey of tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is MVLQTUXUCPPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-24(2,3)31(23(32)33)19-10-12-30(15-19)22-20-14-17(6-9-21(20)34-13-11-29-22)16-4-7-18(8-5-16)25(26,27)28/h4-9,14,19H,10-13,15H2,1-3H3,(H,32,33).

What are the key properties of tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid?

tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 475.51 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118289762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).