2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

C17H26FN3O5 — CID 138741250

IUPAC2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
SMILESCC1=C[C@@H]2CN(C(=O)N2O[C@H](F)C(=O)OC(C(C)C)C(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C17H26FN3O5/c1-8(2)13(9(3)4)25-16(23)14(18)26-21-11-6-10(5)12(15(19)22)20(7-11)17(21)24/h6,8-9,11-14H,7H2,1-5H3,(H2,19,22)/t11-,12+,14+/m1/s1
InChIKeyDKXBOVAYGGWPGJ-DYEKYZERSA-N
MW371.41 g/mol
LogP1.36
Rot. Bonds7

About 2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

2,4-dimethylpentan-3-yl (2R)-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 138741250) has the molecular formula C17H26FN3O5 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (2R)-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 Name2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
PubChem CID138741250
Molecular FormulaC17H26FN3O5
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
SMILESCC1=C[C@@H]2CN(C(=O)N2O[C@H](F)C(=O)OC(C(C)C)C(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C17H26FN3O5/c1-8(2)13(9(3)4)25-16(23)14(18)26-21-11-6-10(5)12(15(19)22)20(7-11)17(21)24/h6,8-9,11-14H,7H2,1-5H3,(H2,19,22)/t11-,12+,14+/m1/s1
InChIKeyDKXBOVAYGGWPGJ-DYEKYZERSA-N
XLogP1.36
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (2R)-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 2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (CID 138741250) is 2,4-dimethylpentan-3-yl (2R)-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 2,4-dimethylpentan-3-yl (2R)-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 2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate is CC1=C[C@@H]2CN(C(=O)N2O[C@H](F)C(=O)OC(C(C)C)C(C)C)[C@@H]1C(N)=O.
What is the InChIKey of 2,4-dimethylpentan-3-yl (2R)-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 DKXBOVAYGGWPGJ-DYEKYZERSA-N. The full InChI is InChI=1S/C17H26FN3O5/c1-8(2)13(9(3)4)25-16(23)14(18)26-21-11-6-10(5)12(15(19)22)20(7-11)17(21)24/h6,8-9,11-14H,7H2,1-5H3,(H2,19,22)/t11-,12+,14+/m1/s1.
What are the key properties of 2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
2,4-dimethylpentan-3-yl (2R)-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 371.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (2R)-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 138741250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).