tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C19H23F2N3O6 — CID 90710447

About tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 90710447) has the molecular formula C19H23F2N3O6 and a molecular weight of 427.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• PubChem CID: 90710447
• Molecular Formula: C19H23F2N3O6
• Molecular Weight: 427.40 g/mol
• Exact Mass: 427.16
• IUPAC Name: tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CN(c2cc(CF)c3c(c2CF)COC(=O)N3)C(=O)O1
• InChI: InChI=1S/C19H23F2N3O6/c1-19(2,3)30-16(25)22-7-11-8-24(18(27)29-11)14-4-10(5-20)15-13(12(14)6-21)9-28-17(26)23-15/h4,11H,5-9H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: QIPHMJOZVGIKQE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.40
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 90710447) is tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(c2cc(CF)c3c(c2CF)COC(=O)N3)C(=O)O1.

What is the InChIKey of tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The InChIKey is QIPHMJOZVGIKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O6/c1-19(2,3)30-16(25)22-7-11-8-24(18(27)29-11)14-4-10(5-20)15-13(12(14)6-21)9-28-17(26)23-15/h4,11H,5-9H2,1-3H3,(H,22,25)(H,23,26).

What are the key properties of tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 427.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[5,8-bis(fluoromethyl)-2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 90710447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).