tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

C24H31FN4O4 — CID 118960409

IUPACtert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCc1cc(Oc2cccc(F)c2)nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)n1
InChIInChI=1S/C24H31FN4O4/c1-17-14-20(32-19-7-5-6-18(25)15-19)27-21(26-17)28-10-8-24(9-11-28)16-29(12-13-31-24)22(30)33-23(2,3)4/h5-7,14-15H,8-13,16H2,1-4H3
InChIKeyUYFFCIYHQOUZBU-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 118960409) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID118960409
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Nametert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCc1cc(Oc2cccc(F)c2)nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)n1
InChIInChI=1S/C24H31FN4O4/c1-17-14-20(32-19-7-5-6-18(25)15-19)27-21(26-17)28-10-8-24(9-11-28)16-29(12-13-31-24)22(30)33-23(2,3)4/h5-7,14-15H,8-13,16H2,1-4H3
InChIKeyUYFFCIYHQOUZBU-UHFFFAOYSA-N
XLogP4.32
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
CID 118960549
9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960402
9-[4-(3,5-difluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960358
9-(4-methyl-6-phenoxypyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960378
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
CID 175935653
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]propanamide
CID 175935652
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate (CID 118960409) is tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate is Cc1cc(Oc2cccc(F)c2)nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)n1.
What is the InChIKey of tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is UYFFCIYHQOUZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-17-14-20(32-19-7-5-6-18(25)15-19)27-21(26-17)28-10-8-24(9-11-28)16-29(12-13-31-24)22(30)33-23(2,3)4/h5-7,14-15H,8-13,16H2,1-4H3.
What are the key properties of tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 118960409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).