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

C14H21N5O7S — CID 166047274

IUPAC[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN#CC[C@H]1CN[C@@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C14H21N5O7S/c15-4-3-9-5-10(16-6-9)8-25-17-13(20)12-2-1-11-7-18(12)14(21)19(11)26-27(22,23)24/h9-12,16H,1-3,5-8H2,(H,17,20)(H,22,23,24)/t9-,10-,11?,12?/m1/s1
InChIKeyCDTBQHBTZGTUED-QYNFOATHSA-N
MW403.42 g/mol
LogP-1.07
Rot. Bonds7

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

[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166047274) has the molecular formula C14H21N5O7S and a molecular weight of 403.42 g/mol. Its IUPAC name is [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166047274
Molecular FormulaC14H21N5O7S
Molecular Weight403.42 g/mol
Exact Mass403.12
IUPAC Name[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN#CC[C@H]1CN[C@@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C14H21N5O7S/c15-4-3-9-5-10(16-6-9)8-25-17-13(20)12-2-1-11-7-18(12)14(21)19(11)26-27(22,23)24/h9-12,16H,1-3,5-8H2,(H,17,20)(H,22,23,24)/t9-,10-,11?,12?/m1/s1
InChIKeyCDTBQHBTZGTUED-QYNFOATHSA-N
XLogP-1.07
TPSA161.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
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

[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-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167313985
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[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
[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047292
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407695
[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407584
[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172768635

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166047274) is [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N#CC[C@H]1CN[C@@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is CDTBQHBTZGTUED-QYNFOATHSA-N. The full InChI is InChI=1S/C14H21N5O7S/c15-4-3-9-5-10(16-6-9)8-25-17-13(20)12-2-1-11-7-18(12)14(21)19(11)26-27(22,23)24/h9-12,16H,1-3,5-8H2,(H,17,20)(H,22,23,24)/t9-,10-,11?,12?/m1/s1.
What are the key properties of [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 403.42 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166047274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).