(3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol

C12H13ClFNO2 — CID 118904175

IUPAC(3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol
SMILESO[C@@H]1CN(c2ccc(Cl)cc2F)CC[C@@]12CO2
InChIInChI=1S/C12H13ClFNO2/c13-8-1-2-10(9(14)5-8)15-4-3-12(7-17-12)11(16)6-15/h1-2,5,11,16H,3-4,6-7H2/t11-,12-/m1/s1
InChIKeyRBRZMSBJFNVXKA-VXGBXAGGSA-N
MW257.69 g/mol
LogP1.82
Rot. Bonds1

About (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol

(3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol (PubChem CID 118904175) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol.

Molecular Properties

Compound Name(3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol
PubChem CID118904175
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol
SMILESO[C@@H]1CN(c2ccc(Cl)cc2F)CC[C@@]12CO2
InChIInChI=1S/C12H13ClFNO2/c13-8-1-2-10(9(14)5-8)15-4-3-12(7-17-12)11(16)6-15/h1-2,5,11,16H,3-4,6-7H2/t11-,12-/m1/s1
InChIKeyRBRZMSBJFNVXKA-VXGBXAGGSA-N
XLogP1.82
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol?
The IUPAC name of (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol (CID 118904175) is (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol.
What is the SMILES notation for (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol?
The canonical SMILES for (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol is O[C@@H]1CN(c2ccc(Cl)cc2F)CC[C@@]12CO2.
What is the InChIKey of (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol?
The InChIKey is RBRZMSBJFNVXKA-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-8-1-2-10(9(14)5-8)15-4-3-12(7-17-12)11(16)6-15/h1-2,5,11,16H,3-4,6-7H2/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol?
(3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol has a molecular weight of 257.69 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-(4-chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octan-4-ol is sourced from PubChem (CID 118904175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).