pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

C15H22FN3O5 — CID 134348109

IUPACpentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
SMILESCCC(CC)OC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(N)=O
InChIInChI=1S/C15H22FN3O5/c1-4-10(5-2)23-14(21)12(16)24-19-9-6-8(3)11(13(17)20)18(7-9)15(19)22/h6,9-12H,4-5,7H2,1-3H3,(H2,17,20)/t9-,11+,12-/m1/s1
InChIKeyDFVGKMGPRYOXTJ-ADEWGFFLSA-N
MW343.36 g/mol
LogP0.87
Rot. Bonds7

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

pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (PubChem CID 134348109) has the molecular formula C15H22FN3O5 and a molecular weight of 343.36 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate.

Molecular Properties

Compound Namepentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
PubChem CID134348109
Molecular FormulaC15H22FN3O5
Molecular Weight343.36 g/mol
Exact Mass343.15
IUPAC Namepentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
SMILESCCC(CC)OC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(N)=O
InChIInChI=1S/C15H22FN3O5/c1-4-10(5-2)23-14(21)12(16)24-19-9-6-8(3)11(13(17)20)18(7-9)15(19)22/h6,9-12H,4-5,7H2,1-3H3,(H2,17,20)/t9-,11+,12-/m1/s1
InChIKeyDFVGKMGPRYOXTJ-ADEWGFFLSA-N
XLogP0.87
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
The IUPAC name of pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (CID 134348109) is pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate.
What is the SMILES notation for pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
The canonical SMILES for pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate is CCC(CC)OC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(N)=O.
What is the InChIKey of pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
The InChIKey is DFVGKMGPRYOXTJ-ADEWGFFLSA-N. The full InChI is InChI=1S/C15H22FN3O5/c1-4-10(5-2)23-14(21)12(16)24-19-9-6-8(3)11(13(17)20)18(7-9)15(19)22/h6,9-12H,4-5,7H2,1-3H3,(H2,17,20)/t9-,11+,12-/m1/s1.
What are the key properties of pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate has a molecular weight of 343.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate is sourced from PubChem (CID 134348109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).