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

C11H15F2NO2 — CID 118199315

IUPAC(6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol
SMILESO[C@@H]1CNC2(CC2)C(C#CCC(F)F)[C@H]1O
InChIInChI=1S/C11H15F2NO2/c12-9(13)3-1-2-7-10(16)8(15)6-14-11(7)4-5-11/h7-10,14-16H,3-6H2/t7?,8-,10-/m1/s1
InChIKeyNCVMRSPXAUZSMD-JDOFKEMOSA-N
MW231.24 g/mol
LogP0.12
Rot. Bonds1

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

(6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol (PubChem CID 118199315) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol.

Molecular Properties

Compound Name(6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol
PubChem CID118199315
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name(6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol
SMILESO[C@@H]1CNC2(CC2)C(C#CCC(F)F)[C@H]1O
InChIInChI=1S/C11H15F2NO2/c12-9(13)3-1-2-7-10(16)8(15)6-14-11(7)4-5-11/h7-10,14-16H,3-6H2/t7?,8-,10-/m1/s1
InChIKeyNCVMRSPXAUZSMD-JDOFKEMOSA-N
XLogP0.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.12
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-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
The IUPAC name of (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol (CID 118199315) is (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol.
What is the SMILES notation for (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
The canonical SMILES for (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol is O[C@@H]1CNC2(CC2)C(C#CCC(F)F)[C@H]1O.
What is the InChIKey of (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
The InChIKey is NCVMRSPXAUZSMD-JDOFKEMOSA-N. The full InChI is InChI=1S/C11H15F2NO2/c12-9(13)3-1-2-7-10(16)8(15)6-14-11(7)4-5-11/h7-10,14-16H,3-6H2/t7?,8-,10-/m1/s1.
What are the key properties of (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol?
(6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol has a molecular weight of 231.24 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-8-(4,4-difluorobut-1-ynyl)-4-azaspiro[2.5]octane-6,7-diol is sourced from PubChem (CID 118199315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).