tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C30H33FN4O4 — CID 175715097

IUPACtert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(=O)c1ccccc1-c1cc(F)ccc1Oc1cncnc1C1N(C(=O)OC(C)(C)C)CCC12CCNC2
InChIInChI=1S/C30H33FN4O4/c1-19(36)21-7-5-6-8-22(21)23-15-20(31)9-10-24(23)38-25-16-33-18-34-26(25)27-30(11-13-32-17-30)12-14-35(27)28(37)39-29(2,3)4/h5-10,15-16,18,27,32H,11-14,17H2,1-4H3
InChIKeyKZYBCNFOZLSWMU-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 175715097) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID175715097
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Nametert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(=O)c1ccccc1-c1cc(F)ccc1Oc1cncnc1C1N(C(=O)OC(C)(C)C)CCC12CCNC2
InChIInChI=1S/C30H33FN4O4/c1-19(36)21-7-5-6-8-22(21)23-15-20(31)9-10-24(23)38-25-16-33-18-34-26(25)27-30(11-13-32-17-30)12-14-35(27)28(37)39-29(2,3)4/h5-10,15-16,18,27,32H,11-14,17H2,1-4H3
InChIKeyKZYBCNFOZLSWMU-UHFFFAOYSA-N
XLogP5.94
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 175715080
tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175715072
tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175715119
bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[4.4]nonan-1-yl] oxalate
CID 162368130
3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane
CID 175715049
tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate
CID 176720121
tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166131259
tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate
CID 176719981
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569
2-[5-[2-(2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptane
CID 162139339
tert-butyl 3-pyridin-3-yl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175918955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 175715097) is tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(=O)c1ccccc1-c1cc(F)ccc1Oc1cncnc1C1N(C(=O)OC(C)(C)C)CCC12CCNC2.
What is the InChIKey of tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is KZYBCNFOZLSWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-19(36)21-7-5-6-8-22(21)23-15-20(31)9-10-24(23)38-25-16-33-18-34-26(25)27-30(11-13-32-17-30)12-14-35(27)28(37)39-29(2,3)4/h5-10,15-16,18,27,32H,11-14,17H2,1-4H3.
What are the key properties of tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-[2-(2-acetylphenyl)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 175715097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).