(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

C9H13FN2O5S — CID 171346395

IUPAC(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
SMILESC[S@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O
InChIInChI=1S/C9H13FN2O5S/c1-18(16)6-3-2-5-4-11(6)9(15)12(5)17-7(10)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t5-,6-,7+,18+/m1/s1
InChIKeyMIOQRFDJXUUXBF-AEOJQROFSA-N
MW280.28 g/mol
LogP-0.10
Rot. Bonds4

About (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (PubChem CID 171346395) has the molecular formula C9H13FN2O5S and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
PubChem CID171346395
Molecular FormulaC9H13FN2O5S
Molecular Weight280.28 g/mol
Exact Mass280.05
IUPAC Name(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
SMILESC[S@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O
InChIInChI=1S/C9H13FN2O5S/c1-18(16)6-3-2-5-4-11(6)9(15)12(5)17-7(10)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t5-,6-,7+,18+/m1/s1
InChIKeyMIOQRFDJXUUXBF-AEOJQROFSA-N
XLogP-0.10
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid;2,2,2-trifluoroacetic acid
CID 171347654
sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 171347123
sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
CID 171344086
2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 134352753
(2R)-2-[[(2S,5R)-2-carbamoyl-3-cyclopropyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134348044
2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134352563
2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine
CID 142306509
[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 135208822
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(5-oxopyrrolidin-2-yl)methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348022
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134352824
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The IUPAC name of (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (CID 171346395) is (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.
What is the SMILES notation for (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The canonical SMILES for (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is C[S@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O.
What is the InChIKey of (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The InChIKey is MIOQRFDJXUUXBF-AEOJQROFSA-N. The full InChI is InChI=1S/C9H13FN2O5S/c1-18(16)6-3-2-5-4-11(6)9(15)12(5)17-7(10)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t5-,6-,7+,18+/m1/s1.
What are the key properties of (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid has a molecular weight of 280.28 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is sourced from PubChem (CID 171346395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).