[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

C19H30F3N5O10S — CID 162318351

IUPAC[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESO=C(NOC[C@H]1C[C@@H](N2CCC(O)CC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O8S.C2HF3O2/c23-14-3-5-20(6-4-14)13-7-11(18-8-13)10-29-19-16(24)15-2-1-12-9-21(15)17(25)22(12)30-31(26,27)28;3-2(4,5)1(6)7/h11-15,18,23H,1-10H2,(H,19,24)(H,26,27,28);(H,6,7)/t11-,12-,13-,15+;/m1./s1
InChIKeyKYLINJCQIQQKFA-WKSMOURSSA-N
MW577.54 g/mol
LogP-1.14
Rot. Bonds7

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

[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 162318351) has the molecular formula C19H30F3N5O10S and a molecular weight of 577.54 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID162318351
Molecular FormulaC19H30F3N5O10S
Molecular Weight577.54 g/mol
Exact Mass577.17
IUPAC Name[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESO=C(NOC[C@H]1C[C@@H](N2CCC(O)CC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O8S.C2HF3O2/c23-14-3-5-20(6-4-14)13-7-11(18-8-13)10-29-19-16(24)15-2-1-12-9-21(15)17(25)22(12)30-31(26,27)28;3-2(4,5)1(6)7/h11-15,18,23H,1-10H2,(H,19,24)(H,26,27,28);(H,6,7)/t11-,12-,13-,15+;/m1./s1
InChIKeyKYLINJCQIQQKFA-WKSMOURSSA-N
XLogP-1.14
TPSA198.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 162318351) is [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is O=C(NOC[C@H]1C[C@@H](N2CCC(O)CC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is KYLINJCQIQQKFA-WKSMOURSSA-N. The full InChI is InChI=1S/C17H29N5O8S.C2HF3O2/c23-14-3-5-20(6-4-14)13-7-11(18-8-13)10-29-19-16(24)15-2-1-12-9-21(15)17(25)22(12)30-31(26,27)28;3-2(4,5)1(6)7/h11-15,18,23H,1-10H2,(H,19,24)(H,26,27,28);(H,6,7)/t11-,12-,13-,15+;/m1./s1.
What are the key properties of [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 577.54 g/mol, XLogP of -1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162318351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).