[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H21ClN4O7S — CID 175867434

IUPAC[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C1(OC[C@H]2C[C@H](CCl)CN2)CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H21ClN4O7S/c14-4-8-3-9(16-5-8)7-24-13(11(15)19)2-1-10-6-17(13)12(20)18(10)25-26(21,22)23/h8-10,16H,1-7H2,(H2,15,19)(H,21,22,23)/t8-,9-,10?,13?/m1/s1
InChIKeyXXMIRTXHMCNCNU-JJWIVZNBSA-N
MW412.85 g/mol
LogP-0.96
Rot. Bonds7

About [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175867434) has the molecular formula C13H21ClN4O7S and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175867434
Molecular FormulaC13H21ClN4O7S
Molecular Weight412.85 g/mol
Exact Mass412.08
IUPAC Name[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C1(OC[C@H]2C[C@H](CCl)CN2)CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H21ClN4O7S/c14-4-8-3-9(16-5-8)7-24-13(11(15)19)2-1-10-6-17(13)12(20)18(10)25-26(21,22)23/h8-10,16H,1-7H2,(H2,15,19)(H,21,22,23)/t8-,9-,10?,13?/m1/s1
InChIKeyXXMIRTXHMCNCNU-JJWIVZNBSA-N
XLogP-0.96
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175867410
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220030
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220302
[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220226
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 153316435
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[7-oxo-2-[[(2R,4S)-4-(sulfanylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047234
[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047274
[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220094
[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852219
[7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047299

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175867434) is [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)C1(OC[C@H]2C[C@H](CCl)CN2)CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XXMIRTXHMCNCNU-JJWIVZNBSA-N. The full InChI is InChI=1S/C13H21ClN4O7S/c14-4-8-3-9(16-5-8)7-24-13(11(15)19)2-1-10-6-17(13)12(20)18(10)25-26(21,22)23/h8-10,16H,1-7H2,(H2,15,19)(H,21,22,23)/t8-,9-,10?,13?/m1/s1.
What are the key properties of [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 412.85 g/mol, XLogP of -0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175867434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).