(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride

C11H20ClNO — CID 72941453

IUPAC(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride
SMILESOC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1.[Cl-]
InChIInChI=1S/C11H20NO.ClH/c13-11-7-9-3-4-10(8-11)12(9)5-1-2-6-12;/h9-11,13H,1-8H2;1H/q+1;/p-1/t9-,10+,11?;
InChIKeyHZDYZXDBRXHZIX-DIVWUKMWSA-M
MW217.74 g/mol
LogP-1.71
Rot. Bonds

About (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride

(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride (PubChem CID 72941453) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride.

Molecular Properties

Compound Name(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride
PubChem CID72941453
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride
SMILESOC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1.[Cl-]
InChIInChI=1S/C11H20NO.ClH/c13-11-7-9-3-4-10(8-11)12(9)5-1-2-6-12;/h9-11,13H,1-8H2;1H/q+1;/p-1/t9-,10+,11?;
InChIKeyHZDYZXDBRXHZIX-DIVWUKMWSA-M
XLogP-1.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride?
The IUPAC name of (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride (CID 72941453) is (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride.
What is the SMILES notation for (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride?
The canonical SMILES for (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride is OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1.[Cl-].
What is the InChIKey of (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride?
The InChIKey is HZDYZXDBRXHZIX-DIVWUKMWSA-M. The full InChI is InChI=1S/C11H20NO.ClH/c13-11-7-9-3-4-10(8-11)12(9)5-1-2-6-12;/h9-11,13H,1-8H2;1H/q+1;/p-1/t9-,10+,11?;.
What are the key properties of (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride?
(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride has a molecular weight of 217.74 g/mol, XLogP of -1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ol chloride is sourced from PubChem (CID 72941453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).