N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide

C22H29FN2O3 — CID 166594650

IUPACN-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide
SMILESCN(C(=O)C1CC2(COC(=O)N2)C1)C1CC(c2ccc(F)c(C(C)(C)C)c2)C1
InChIInChI=1S/C22H29FN2O3/c1-21(2,3)17-9-13(5-6-18(17)23)14-7-16(8-14)25(4)19(26)15-10-22(11-15)12-28-20(27)24-22/h5-6,9,14-16H,7-8,10-12H2,1-4H3,(H,24,27)
InChIKeyQFPZUCGUNXGFIO-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.72
Rot. Bonds3

About N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide

N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide (PubChem CID 166594650) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide
PubChem CID166594650
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC NameN-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide
SMILESCN(C(=O)C1CC2(COC(=O)N2)C1)C1CC(c2ccc(F)c(C(C)(C)C)c2)C1
InChIInChI=1S/C22H29FN2O3/c1-21(2,3)17-9-13(5-6-18(17)23)14-7-16(8-14)25(4)19(26)15-10-22(11-15)12-28-20(27)24-22/h5-6,9,14-16H,7-8,10-12H2,1-4H3,(H,24,27)
InChIKeyQFPZUCGUNXGFIO-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide?
The IUPAC name of N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide (CID 166594650) is N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide is CN(C(=O)C1CC2(COC(=O)N2)C1)C1CC(c2ccc(F)c(C(C)(C)C)c2)C1.
What is the InChIKey of N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide?
The InChIKey is QFPZUCGUNXGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-21(2,3)17-9-13(5-6-18(17)23)14-7-16(8-14)25(4)19(26)15-10-22(11-15)12-28-20(27)24-22/h5-6,9,14-16H,7-8,10-12H2,1-4H3,(H,24,27).
What are the key properties of N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide?
N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide has a molecular weight of 388.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-tert-butyl-4-fluorophenyl)cyclobutyl]-N-methyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 166594650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).