[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate

C7H11N3O5S — CID 137349067

IUPAC[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate
SMILESN#C[C@@H]1CC[C@@H](NOS(=O)(=O)O)CN1C=O
InChIInChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1
InChIKeyQMRJJHLCVKRXGQ-RQJHMYQMSA-N
MW249.25 g/mol
LogP-1.18
Rot. Bonds4

About [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate

[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate (PubChem CID 137349067) has the molecular formula C7H11N3O5S and a molecular weight of 249.25 g/mol. Its IUPAC name is [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate.

Molecular Properties

Compound Name[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate
PubChem CID137349067
Molecular FormulaC7H11N3O5S
Molecular Weight249.25 g/mol
Exact Mass249.04
IUPAC Name[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate
SMILESN#C[C@@H]1CC[C@@H](NOS(=O)(=O)O)CN1C=O
InChIInChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1
InChIKeyQMRJJHLCVKRXGQ-RQJHMYQMSA-N
XLogP-1.18
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate?
The IUPAC name of [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate (CID 137349067) is [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate.
What is the SMILES notation for [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate?
The canonical SMILES for [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate is N#C[C@@H]1CC[C@@H](NOS(=O)(=O)O)CN1C=O.
What is the InChIKey of [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate?
The InChIKey is QMRJJHLCVKRXGQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1.
What are the key properties of [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate?
[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate has a molecular weight of 249.25 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate is sourced from PubChem (CID 137349067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).