[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H20F3N5O8S — CID 118237185

IUPAC[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1CC(NC(=O)C(F)(F)F)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H20F3N5O8S/c15-14(16,17)12(24)19-7-3-8(18-4-7)6-29-20-11(23)10-2-1-9-5-21(10)13(25)22(9)30-31(26,27)28/h7-10,18H,1-6H2,(H,19,24)(H,20,23)(H,26,27,28)/t7?,8-,9+,10-/m0/s1
InChIKeyBBASZXGNDHNFTP-UPBARMNASA-N
MW475.40 g/mol
LogP-1.55
Rot. Bonds7

About [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 118237185) has the molecular formula C14H20F3N5O8S and a molecular weight of 475.40 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID118237185
Molecular FormulaC14H20F3N5O8S
Molecular Weight475.40 g/mol
Exact Mass475.10
IUPAC Name[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1CC(NC(=O)C(F)(F)F)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H20F3N5O8S/c15-14(16,17)12(24)19-7-3-8(18-4-7)6-29-20-11(23)10-2-1-9-5-21(10)13(25)22(9)30-31(26,27)28/h7-10,18H,1-6H2,(H,19,24)(H,20,23)(H,26,27,28)/t7?,8-,9+,10-/m0/s1
InChIKeyBBASZXGNDHNFTP-UPBARMNASA-N
XLogP-1.55
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-7-oxo-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183769
sulfuric acid mono-[(2S,5R)-7-oxo-2-((S)-pyrrolidin-3-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl]ester
CID 44184096
[(2S,5R)-2-[[(3R,4R)-4-aminopyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184262
[(2S,5R)-2-[[(3R,4S)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184418
[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530072
[(2S,5R)-2-[[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184419
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 73386747
[(2S,5R)-7-oxo-2-[[(2S,4R)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387895
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426588
[(2S,5S)-4,4-difluoro-7-oxo-2-(piperidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426589
[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426592
[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426593

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 118237185) is [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@@H]1CC(NC(=O)C(F)(F)F)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is BBASZXGNDHNFTP-UPBARMNASA-N. The full InChI is InChI=1S/C14H20F3N5O8S/c15-14(16,17)12(24)19-7-3-8(18-4-7)6-29-20-11(23)10-2-1-9-5-21(10)13(25)22(9)30-31(26,27)28/h7-10,18H,1-6H2,(H,19,24)(H,20,23)(H,26,27,28)/t7?,8-,9+,10-/m0/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 475.40 g/mol, XLogP of -1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 118237185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).