tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate

C21H32F2N4O8 — CID 129022839

About tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 129022839) has the molecular formula C21H32F2N4O8 and a molecular weight of 506.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 129022839
• Molecular Formula: C21H32F2N4O8
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.22
• IUPAC Name: tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32F2N4O8/c1-5-32-17(29)21(22,23)35-27-13-8-9-15(26(11-13)18(27)30)16(28)24-33-12-14-7-6-10-25(14)19(31)34-20(2,3)4/h13-15H,5-12H2,1-4H3,(H,24,28)/t13-,14+,15+/m1/s1
• InChIKey: VTZYZVVDBBWWST-ILXRZTDVSA-N
• XLogP: 1.79
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (CID 129022839) is tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is CCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is VTZYZVVDBBWWST-ILXRZTDVSA-N. The full InChI is InChI=1S/C21H32F2N4O8/c1-5-32-17(29)21(22,23)35-27-13-8-9-15(26(11-13)18(27)30)16(28)24-33-12-14-7-6-10-25(14)19(31)34-20(2,3)4/h13-15H,5-12H2,1-4H3,(H,24,28)/t13-,14+,15+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 506.50 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129022839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).