tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H28FN3O6S — CID 123280904

About tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123280904) has the molecular formula C24H28FN3O6S and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123280904
• Molecular Formula: C24H28FN3O6S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.17
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CN1CCCC1=O)O2
• InChI: InChI=1S/C24H28FN3O6S/c1-24(2,3)34-23(30)26-17-8-11-21-20(13-17)28(35(31,32)19-9-6-16(25)7-10-19)15-18(33-21)14-27-12-4-5-22(27)29/h6-11,13,18H,4-5,12,14-15H2,1-3H3,(H,26,30)
• InChIKey: GUZMDXFKVQGQCN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123280904) is tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CN1CCCC1=O)O2.

What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is GUZMDXFKVQGQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6S/c1-24(2,3)34-23(30)26-17-8-11-21-20(13-17)28(35(31,32)19-9-6-16(25)7-10-19)15-18(33-21)14-27-12-4-5-22(27)29/h6-11,13,18H,4-5,12,14-15H2,1-3H3,(H,26,30).

What are the key properties of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 505.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123280904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).