[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C17H26FN4O9S- — CID 140903975

IUPAC[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/p-1/t10-,11+,12-,13-/m0/s1
InChIKeyWLIMBIVJBMDNNY-RNJOBUHISA-M
MW481.48 g/mol
LogP0.04
Rot. Bonds6

About [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 140903975) has the molecular formula C17H26FN4O9S- and a molecular weight of 481.48 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID140903975
Molecular FormulaC17H26FN4O9S-
Molecular Weight481.48 g/mol
Exact Mass481.14
IUPAC Name[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/p-1/t10-,11+,12-,13-/m0/s1
InChIKeyWLIMBIVJBMDNNY-RNJOBUHISA-M
XLogP0.04
TPSA157.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

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Related Compounds

[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 2,2,2-trifluoroacetate
CID 118237155
[4,4-Difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123358642
2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 129022743
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
tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903971
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903976
tert-butyl 4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903978
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903979
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;ethane;molecular hydrogen
CID 145289702
[(2S)-4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173551789
2,2-difluoro-2-[[(2S,5S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 173682323
tert-butyl (2S)-2-[[[(2S,5S)-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 173682334

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 140903975) is [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is WLIMBIVJBMDNNY-RNJOBUHISA-M. The full InChI is InChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/p-1/t10-,11+,12-,13-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 481.48 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 140903975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).