(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

C12H17F4N3O7S — CID 171347654

IUPAC(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
SMILESNCC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16FN3O5S.C2HF3O2/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17;3-2(4,5)1(6)7/h6-8H,1-5,12H2,(H,15,16);(H,6,7)/t6-,7-,8+,20-;/m1./s1
InChIKeySZOOSEXMNMCIHZ-FNESVVIISA-N
MW423.34 g/mol
LogP-0.14
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;2,2,2-trifluoroacetic acid

(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 (PubChem CID 171347654) has the molecular formula C12H17F4N3O7S and a molecular weight of 423.34 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID171347654
Molecular FormulaC12H17F4N3O7S
Molecular Weight423.34 g/mol
Exact Mass423.07
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;2,2,2-trifluoroacetic acid
SMILESNCC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16FN3O5S.C2HF3O2/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17;3-2(4,5)1(6)7/h6-8H,1-5,12H2,(H,15,16);(H,6,7)/t6-,7-,8+,20-;/m1./s1
InChIKeySZOOSEXMNMCIHZ-FNESVVIISA-N
XLogP-0.14
TPSA150.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 171346395
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
sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 171347123
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-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetic acid
CID 66921042
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine
CID 142306509
methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid
CID 146403892
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-6-cyclopropyl-7,8-dihydro-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 155141632
(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

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 171347654) is (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.
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is NCC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)O.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is SZOOSEXMNMCIHZ-FNESVVIISA-N. The full InChI is InChI=1S/C10H16FN3O5S.C2HF3O2/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17;3-2(4,5)1(6)7/h6-8H,1-5,12H2,(H,15,16);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(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 has a molecular weight of 423.34 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171347654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).