(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H23F3N2O4 — CID 118169333

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118169333) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118169333
• Molecular Formula: C22H23F3N2O4
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.16
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C22H23F3N2O4/c1-14(28)19-13-27(12-15-7-5-4-6-8-15)17-11-16(9-10-18(17)30-19)26-20(29)31-21(2,3)22(23,24)25/h4-11,19H,12-13H2,1-3H3,(H,26,29)/t19-/m1/s1
• InChIKey: PXMRTCSKRYGGPB-LJQANCHMSA-N
• XLogP: 4.93
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118169333) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is PXMRTCSKRYGGPB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-14(28)19-13-27(12-15-7-5-4-6-8-15)17-11-16(9-10-18(17)30-19)26-20(29)31-21(2,3)22(23,24)25/h4-11,19H,12-13H2,1-3H3,(H,26,29)/t19-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 436.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118169333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).