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

C12H19NO2 — CID 118197648

IUPAC(6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol
SMILESCCCC#CC1[C@@H](O)[C@H](O)CNC12CC2
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-9-11(15)10(14)8-13-12(9)6-7-12/h9-11,13-15H,2-3,6-8H2,1H3/t9?,10-,11-/m1/s1
InChIKeyUSECWGHCBFNPNA-FHZGLPGMSA-N
MW209.29 g/mol
LogP0.26
Rot. Bonds1

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

(6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol (PubChem CID 118197648) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol.

Molecular Properties

Compound Name(6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol
PubChem CID118197648
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol
SMILESCCCC#CC1[C@@H](O)[C@H](O)CNC12CC2
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-9-11(15)10(14)8-13-12(9)6-7-12/h9-11,13-15H,2-3,6-8H2,1H3/t9?,10-,11-/m1/s1
InChIKeyUSECWGHCBFNPNA-FHZGLPGMSA-N
XLogP0.26
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.26
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-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol?
The IUPAC name of (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol (CID 118197648) is (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol.
What is the SMILES notation for (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol?
The canonical SMILES for (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol is CCCC#CC1[C@@H](O)[C@H](O)CNC12CC2.
What is the InChIKey of (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol?
The InChIKey is USECWGHCBFNPNA-FHZGLPGMSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-5-9-11(15)10(14)8-13-12(9)6-7-12/h9-11,13-15H,2-3,6-8H2,1H3/t9?,10-,11-/m1/s1.
What are the key properties of (6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol?
(6R,7R,8S)-8-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol has a molecular weight of 209.29 g/mol, XLogP of 0.26, 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-pent-1-ynyl-4-azaspiro[2.5]octane-6,7-diol is sourced from PubChem (CID 118197648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).