tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate

C14H23FN2O4 — CID 122134344

IUPACtert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
SMILESCCNC(=O)C1(F)CN(C(=O)OC(C)(C)C)CC12COC2
InChIInChI=1S/C14H23FN2O4/c1-5-16-10(18)14(15)7-17(6-13(14)8-20-9-13)11(19)21-12(2,3)4/h5-9H2,1-4H3,(H,16,18)
InChIKeyWCQIESIPUXMCIB-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.10
Rot. Bonds2

About tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate

tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate (PubChem CID 122134344) has the molecular formula C14H23FN2O4 and a molecular weight of 302.35 g/mol. Its IUPAC name is tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
PubChem CID122134344
Molecular FormulaC14H23FN2O4
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
SMILESCCNC(=O)C1(F)CN(C(=O)OC(C)(C)C)CC12COC2
InChIInChI=1S/C14H23FN2O4/c1-5-16-10(18)14(15)7-17(6-13(14)8-20-9-13)11(19)21-12(2,3)4/h5-9H2,1-4H3,(H,16,18)
InChIKeyWCQIESIPUXMCIB-UHFFFAOYSA-N
XLogP1.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate?
The IUPAC name of tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate (CID 122134344) is tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate is CCNC(=O)C1(F)CN(C(=O)OC(C)(C)C)CC12COC2.
What is the InChIKey of tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate?
The InChIKey is WCQIESIPUXMCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O4/c1-5-16-10(18)14(15)7-17(6-13(14)8-20-9-13)11(19)21-12(2,3)4/h5-9H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate?
tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(ethylcarbamoyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 122134344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).