tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H25BrN2O6S — CID 54453691

About tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54453691) has the molecular formula C18H25BrN2O6S and a molecular weight of 477.38 g/mol. Its IUPAC name is tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54453691
• Molecular Formula: C18H25BrN2O6S
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.06
• IUPAC Name: tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1CCOC(C2=C(C(=O)OC(C)(C)C)N3C(=O)C(NC(=O)CBr)[C@@H]3SC2)O1
• InChI: InChI=1S/C18H25BrN2O6S/c1-9-5-6-25-17(26-9)10-8-28-15-12(20-11(22)7-19)14(23)21(15)13(10)16(24)27-18(2,3)4/h9,12,15,17H,5-8H2,1-4H3,(H,20,22)/t9?,12?,15-,17?/m0/s1
• InChIKey: WWRWOIYQVYMDHL-KTYKRIKCSA-N
• XLogP: 1.53
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54453691) is tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1CCOC(C2=C(C(=O)OC(C)(C)C)N3C(=O)C(NC(=O)CBr)[C@@H]3SC2)O1.

What is the InChIKey of tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WWRWOIYQVYMDHL-KTYKRIKCSA-N. The full InChI is InChI=1S/C18H25BrN2O6S/c1-9-5-6-25-17(26-9)10-8-28-15-12(20-11(22)7-19)14(23)21(15)13(10)16(24)27-18(2,3)4/h9,12,15,17H,5-8H2,1-4H3,(H,20,22)/t9?,12?,15-,17?/m0/s1.

What are the key properties of tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 477.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54453691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).