(6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol

C10H13F2NO2 — CID 118197603

IUPAC(6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol
SMILESO[C@H]1[C@H](O)CNC2(CC2)[C@@H]1C#CC(F)F
InChIInChI=1S/C10H13F2NO2/c11-8(12)2-1-6-9(15)7(14)5-13-10(6)3-4-10/h6-9,13-15H,3-5H2/t6-,7-,9-/m1/s1
InChIKeyZTOJJKUWDSLXKW-ZXFLCMHBSA-N
MW217.22 g/mol
LogP-0.27
Rot. Bonds

About (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol

(6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol (PubChem CID 118197603) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol.

Molecular Properties

Compound Name(6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol
PubChem CID118197603
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name(6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol
SMILESO[C@H]1[C@H](O)CNC2(CC2)[C@@H]1C#CC(F)F
InChIInChI=1S/C10H13F2NO2/c11-8(12)2-1-6-9(15)7(14)5-13-10(6)3-4-10/h6-9,13-15H,3-5H2/t6-,7-,9-/m1/s1
InChIKeyZTOJJKUWDSLXKW-ZXFLCMHBSA-N
XLogP-0.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
The IUPAC name of (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol (CID 118197603) is (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol.
What is the SMILES notation for (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
The canonical SMILES for (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol is O[C@H]1[C@H](O)CNC2(CC2)[C@@H]1C#CC(F)F.
What is the InChIKey of (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
The InChIKey is ZTOJJKUWDSLXKW-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H13F2NO2/c11-8(12)2-1-6-9(15)7(14)5-13-10(6)3-4-10/h6-9,13-15H,3-5H2/t6-,7-,9-/m1/s1.
What are the key properties of (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
(6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol has a molecular weight of 217.22 g/mol, XLogP of -0.27, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-8-(3,3-difluoroprop-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol is sourced from PubChem (CID 118197603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).