cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate

C19H20F4N2O5 — CID 155024077

IUPACcyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESO=C1NC2(CO1)CN(C(=O)OC1CCC1)C2COCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C19H20F4N2O5/c20-14-6-12(19(21,22)23)5-4-11(14)7-28-8-15-18(10-29-16(26)24-18)9-25(15)17(27)30-13-2-1-3-13/h4-6,13,15H,1-3,7-10H2,(H,24,26)
InChIKeyRMBHSEJWJJGKFA-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.21
Rot. Bonds5

About cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate

cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 155024077) has the molecular formula C19H20F4N2O5 and a molecular weight of 432.37 g/mol. Its IUPAC name is cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate
PubChem CID155024077
Molecular FormulaC19H20F4N2O5
Molecular Weight432.37 g/mol
Exact Mass432.13
IUPAC Namecyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESO=C1NC2(CO1)CN(C(=O)OC1CCC1)C2COCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C19H20F4N2O5/c20-14-6-12(19(21,22)23)5-4-11(14)7-28-8-15-18(10-29-16(26)24-18)9-25(15)17(27)30-13-2-1-3-13/h4-6,13,15H,1-3,7-10H2,(H,24,26)
InChIKeyRMBHSEJWJJGKFA-UHFFFAOYSA-N
XLogP3.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate (CID 155024077) is cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate is O=C1NC2(CO1)CN(C(=O)OC1CCC1)C2COCc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is RMBHSEJWJJGKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O5/c20-14-6-12(19(21,22)23)5-4-11(14)7-28-8-15-18(10-29-16(26)24-18)9-25(15)17(27)30-13-2-1-3-13/h4-6,13,15H,1-3,7-10H2,(H,24,26).
What are the key properties of cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate?
cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 432.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 155024077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).