tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H27FN2O4S — CID 144873606

About tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873606) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873606
• Molecular Formula: C22H27FN2O4S
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.17
• IUPAC Name: tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(Sc1ccc(F)cc1)C[C@@H](C(C)(C)O)O2
• InChI: InChI=1S/C22H27FN2O4S/c1-21(2,3)29-20(26)24-15-8-11-18-17(12-15)25(13-19(28-18)22(4,5)27)30-16-9-6-14(23)7-10-16/h6-12,19,27H,13H2,1-5H3,(H,24,26)/t19-/m0/s1
• InChIKey: ALXDZGSEROGQND-IBGZPJMESA-N
• XLogP: 5.22
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873606) is tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(Sc1ccc(F)cc1)C[C@@H](C(C)(C)O)O2.

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

The InChIKey is ALXDZGSEROGQND-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-21(2,3)29-20(26)24-15-8-11-18-17(12-15)25(13-19(28-18)22(4,5)27)30-16-9-6-14(23)7-10-16/h6-12,19,27H,13H2,1-5H3,(H,24,26)/t19-/m0/s1.

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

tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 434.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfanyl-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).