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

C21H24FN5O5S — CID 118181156

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

tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181156) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181156
• Molecular Formula: C21H24FN5O5S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.15
• IUPAC Name: tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: C[C@H]1[C@@H](CN=[N+]=[N-])Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H24FN5O5S/c1-13-19(12-24-26-23)31-18-10-7-15(25-20(28)32-21(2,3)4)11-17(18)27(13)33(29,30)16-8-5-14(22)6-9-16/h5-11,13,19H,12H2,1-4H3,(H,25,28)/t13-,19+/m0/s1
• InChIKey: AILPIIIRPYYPDH-ORAYPTAESA-N
• XLogP: 4.83
• TPSA: 133.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181156) is tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is C[C@H]1[C@@H](CN=[N+]=[N-])Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is AILPIIIRPYYPDH-ORAYPTAESA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-13-19(12-24-26-23)31-18-10-7-15(25-20(28)32-21(2,3)4)11-17(18)27(13)33(29,30)16-8-5-14(22)6-9-16/h5-11,13,19H,12H2,1-4H3,(H,25,28)/t13-,19+/m0/s1.

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

tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 477.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).