tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C25H37BrF2N2O5SSi — CID 140701885

About tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 140701885) has the molecular formula C25H37BrF2N2O5SSi and a molecular weight of 623.63 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• PubChem CID: 140701885
• Molecular Formula: C25H37BrF2N2O5SSi
• Molecular Weight: 623.63 g/mol
• Exact Mass: 622.13
• IUPAC Name: tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@H]2[C@H](CO)[C@@]2(CO)S1
• InChI: InChI=1S/C25H37BrF2N2O5SSi/c1-23(2,3)35-22(33)30(15-34-9-10-37(4,5)6)21-29-24(13-27,17-11-16(26)7-8-19(17)28)20-18(12-31)25(20,14-32)36-21/h7-8,11,18,20,31-32H,9-10,12-15H2,1-6H3/t18-,20+,24+,25+/m0/s1
• InChIKey: UABDPUXLSDHCDQ-GWSAJCRFSA-N
• XLogP: 5.37
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The IUPAC name of tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 140701885) is tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

What is the SMILES notation for tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The canonical SMILES for tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@H]2[C@H](CO)[C@@]2(CO)S1.

What is the InChIKey of tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The InChIKey is UABDPUXLSDHCDQ-GWSAJCRFSA-N. The full InChI is InChI=1S/C25H37BrF2N2O5SSi/c1-23(2,3)35-22(33)30(15-34-9-10-37(4,5)6)21-29-24(13-27,17-11-16(26)7-8-19(17)28)20-18(12-31)25(20,14-32)36-21/h7-8,11,18,20,31-32H,9-10,12-15H2,1-6H3/t18-,20+,24+,25+/m0/s1.

What are the key properties of tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 623.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 140701885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).