ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate

C19H27FN4O9 — CID 134352706

About ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate

ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate (PubChem CID 134352706) has the molecular formula C19H27FN4O9 and a molecular weight of 474.44 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate
• PubChem CID: 134352706
• Molecular Formula: C19H27FN4O9
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.18
• IUPAC Name: ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate
• SMILES: CCOC(=O)C(NC(=O)OCOC(=O)[C@@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(N)=O)C(C)C
• InChI: InChI=1S/C19H27FN4O9/c1-5-30-16(26)12(9(2)3)22-18(28)32-8-31-17(27)14(20)33-24-11-6-10(4)13(15(21)25)23(7-11)19(24)29/h6,9,11-14H,5,7-8H2,1-4H3,(H2,21,25)(H,22,28)/t11-,12?,13+,14+/m1/s1
• InChIKey: WJDIJAIXIGOPHT-KRCVMZOZSA-N
• XLogP: -0.05
• TPSA: 166.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate?

The IUPAC name of ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate (CID 134352706) is ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate.

What is the SMILES notation for ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate is CCOC(=O)C(NC(=O)OCOC(=O)[C@@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(N)=O)C(C)C.

What is the InChIKey of ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate?

The InChIKey is WJDIJAIXIGOPHT-KRCVMZOZSA-N. The full InChI is InChI=1S/C19H27FN4O9/c1-5-30-16(26)12(9(2)3)22-18(28)32-8-31-17(27)14(20)33-24-11-6-10(4)13(15(21)25)23(7-11)19(24)29/h6,9,11-14H,5,7-8H2,1-4H3,(H2,21,25)(H,22,28)/t11-,12?,13+,14+/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate?

ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate has a molecular weight of 474.44 g/mol, XLogP of -0.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 134352706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).