tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C22H31FN2O4 — CID 118567576

IUPACtert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)C1OC2(CCN(C(=O)OC(C)(C)C)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C22H31FN2O4/c1-15(2)18-19(26)25(17-9-7-6-8-16(17)23)14-22(28-18)10-12-24(13-11-22)20(27)29-21(3,4)5/h6-9,15,18H,10-14H2,1-5H3
InChIKeyBHKFOWROPLYOPL-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 118567576) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID118567576
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Nametert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)C1OC2(CCN(C(=O)OC(C)(C)C)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C22H31FN2O4/c1-15(2)18-19(26)25(17-9-7-6-8-16(17)23)14-22(28-18)10-12-24(13-11-22)20(27)29-21(3,4)5/h6-9,15,18H,10-14H2,1-5H3
InChIKeyBHKFOWROPLYOPL-UHFFFAOYSA-N
XLogP3.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 118567576) is tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)C1OC2(CCN(C(=O)OC(C)(C)C)CC2)CN(c2ccccc2F)C1=O.
What is the InChIKey of tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is BHKFOWROPLYOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-15(2)18-19(26)25(17-9-7-6-8-16(17)23)14-22(28-18)10-12-24(13-11-22)20(27)29-21(3,4)5/h6-9,15,18H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 118567576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).