(5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol

C17H28FN3O3 — CID 159707666

IUPAC(5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol
SMILESCN1CC(F)(CO)C2(COC2)C1.[C-]#[N+]CC1(O)CC2CC1CN2C
InChIInChI=1S/C9H14N2O.C8H14FNO2/c1-10-6-9(12)4-8-3-7(9)5-11(8)2;1-10-2-7(5-12-6-7)8(9,3-10)4-11/h7-8,12H,3-6H2,2H3;11H,2-6H2,1H3
InChIKeyMYKRORZMKYTUDH-UHFFFAOYSA-N
MW341.43 g/mol
LogP0.01
Rot. Bonds2

About (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol

(5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol (PubChem CID 159707666) has the molecular formula C17H28FN3O3 and a molecular weight of 341.43 g/mol. Its IUPAC name is (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

Compound Name(5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol
PubChem CID159707666
Molecular FormulaC17H28FN3O3
Molecular Weight341.43 g/mol
Exact Mass341.21
IUPAC Name(5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol
SMILESCN1CC(F)(CO)C2(COC2)C1.[C-]#[N+]CC1(O)CC2CC1CN2C
InChIInChI=1S/C9H14N2O.C8H14FNO2/c1-10-6-9(12)4-8-3-7(9)5-11(8)2;1-10-2-7(5-12-6-7)8(9,3-10)4-11/h7-8,12H,3-6H2,2H3;11H,2-6H2,1H3
InChIKeyMYKRORZMKYTUDH-UHFFFAOYSA-N
XLogP0.01
TPSA60.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol?
The IUPAC name of (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol (CID 159707666) is (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol.
What is the SMILES notation for (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol?
The canonical SMILES for (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol is CN1CC(F)(CO)C2(COC2)C1.[C-]#[N+]CC1(O)CC2CC1CN2C.
What is the InChIKey of (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol?
The InChIKey is MYKRORZMKYTUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.C8H14FNO2/c1-10-6-9(12)4-8-3-7(9)5-11(8)2;1-10-2-7(5-12-6-7)8(9,3-10)4-11/h7-8,12H,3-6H2,2H3;11H,2-6H2,1H3.
What are the key properties of (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol?
(5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol has a molecular weight of 341.43 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-7-methyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol;5-(isocyanomethyl)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 159707666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).