tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate

C19H21FN2O3 — CID 123549283

IUPACtert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#Cc3cccc(F)c3)NO2)C1
InChIInChI=1S/C19H21FN2O3/c1-18(2,3)24-17(23)22-10-9-19(13-22)12-16(21-25-19)8-7-14-5-4-6-15(20)11-14/h4-6,11-12,21H,9-10,13H2,1-3H3
InChIKeyGUZFHCAHEMUJAB-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate

tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate (PubChem CID 123549283) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
PubChem CID123549283
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#Cc3cccc(F)c3)NO2)C1
InChIInChI=1S/C19H21FN2O3/c1-18(2,3)24-17(23)22-10-9-19(13-22)12-16(21-25-19)8-7-14-5-4-6-15(20)11-14/h4-6,11-12,21H,9-10,13H2,1-3H3
InChIKeyGUZFHCAHEMUJAB-UHFFFAOYSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate (CID 123549283) is tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C#Cc3cccc(F)c3)NO2)C1.
What is the InChIKey of tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
The InChIKey is GUZFHCAHEMUJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-18(2,3)24-17(23)22-10-9-19(13-22)12-16(21-25-19)8-7-14-5-4-6-15(20)11-14/h4-6,11-12,21H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate is sourced from PubChem (CID 123549283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).