(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid

C10H16FN3O5S — CID 171347293

IUPAC(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
SMILESNCC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O
InChIInChI=1S/C10H16FN3O5S/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17/h6-8H,1-5,12H2,(H,15,16)/t6-,7-,8+,20-/m1/s1
InChIKeyQWHNHCNYDXMVFH-YRHDPQFZSA-N
MW309.32 g/mol
LogP-0.77
Rot. Bonds6

About (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid

(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid (PubChem CID 171347293) has the molecular formula C10H16FN3O5S and a molecular weight of 309.32 g/mol. Its IUPAC name is (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
PubChem CID171347293
Molecular FormulaC10H16FN3O5S
Molecular Weight309.32 g/mol
Exact Mass309.08
IUPAC Name(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
SMILESNCC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O
InChIInChI=1S/C10H16FN3O5S/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17/h6-8H,1-5,12H2,(H,15,16)/t6-,7-,8+,20-/m1/s1
InChIKeyQWHNHCNYDXMVFH-YRHDPQFZSA-N
XLogP-0.77
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid?
The IUPAC name of (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid (CID 171347293) is (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid.
What is the SMILES notation for (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid?
The canonical SMILES for (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid is NCC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid?
The InChIKey is QWHNHCNYDXMVFH-YRHDPQFZSA-N. The full InChI is InChI=1S/C10H16FN3O5S/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17/h6-8H,1-5,12H2,(H,15,16)/t6-,7-,8+,20-/m1/s1.
What are the key properties of (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid?
(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid has a molecular weight of 309.32 g/mol, XLogP of -0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 171347293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).