(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate

C15H23F2N3O7 — CID 142408875

IUPAC(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
SMILESCOCC(C)(COC)OC(=O)C(F)(F)ON1C(=O)N2CC1CC[C@H]2C(N)=O
InChIInChI=1S/C15H23F2N3O7/c1-14(7-24-2,8-25-3)26-12(22)15(16,17)27-20-9-4-5-10(11(18)21)19(6-9)13(20)23/h9-10H,4-8H2,1-3H3,(H2,18,21)/t9?,10-/m0/s1
InChIKeyPQVOCUPDUFCQDX-AXDSSHIGSA-N
MW395.36 g/mol
LogP-0.14
Rot. Bonds9

About (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate

(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate (PubChem CID 142408875) has the molecular formula C15H23F2N3O7 and a molecular weight of 395.36 g/mol. Its IUPAC name is (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
PubChem CID142408875
Molecular FormulaC15H23F2N3O7
Molecular Weight395.36 g/mol
Exact Mass395.15
IUPAC Name(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
SMILESCOCC(C)(COC)OC(=O)C(F)(F)ON1C(=O)N2CC1CC[C@H]2C(N)=O
InChIInChI=1S/C15H23F2N3O7/c1-14(7-24-2,8-25-3)26-12(22)15(16,17)27-20-9-4-5-10(11(18)21)19(6-9)13(20)23/h9-10H,4-8H2,1-3H3,(H2,18,21)/t9?,10-/m0/s1
InChIKeyPQVOCUPDUFCQDX-AXDSSHIGSA-N
XLogP-0.14
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate with MolForge

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Related Compounds

ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 66921614
Ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate
CID 77217169
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 87205634
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
ethyl 2,2-difluoro-2-[[(5R)-2-(iodooxycarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
CID 129023172
(4-methyloxan-4-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302705
[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302707
(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302708
[4-(dipropylamino)cyclohexyl] 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302710
(5-methoxy-2-methylpentan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302766
heptan-4-yl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302782
cyclohexyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302784

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate?
The IUPAC name of (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate (CID 142408875) is (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate.
What is the SMILES notation for (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate?
The canonical SMILES for (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate is COCC(C)(COC)OC(=O)C(F)(F)ON1C(=O)N2CC1CC[C@H]2C(N)=O.
What is the InChIKey of (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate?
The InChIKey is PQVOCUPDUFCQDX-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H23F2N3O7/c1-14(7-24-2,8-25-3)26-12(22)15(16,17)27-20-9-4-5-10(11(18)21)19(6-9)13(20)23/h9-10H,4-8H2,1-3H3,(H2,18,21)/t9?,10-/m0/s1.
What are the key properties of (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate?
(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate has a molecular weight of 395.36 g/mol, XLogP of -0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate is sourced from PubChem (CID 142408875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).