tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate

C23H31N3O4 — CID 139347127

IUPACtert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C
InChIInChI=1S/C23H31N3O4/c1-21(2,3)30-20(28)26-12-11-23(29,14-22(26,4)5)15-25-16-24-18(13-19(25)27)17-9-7-6-8-10-17/h6-10,13,16,29H,11-12,14-15H2,1-5H3
InChIKeyUYUCJWGSZLIJKU-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 139347127) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID139347127
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C
InChIInChI=1S/C23H31N3O4/c1-21(2,3)30-20(28)26-12-11-23(29,14-22(26,4)5)15-25-16-24-18(13-19(25)27)17-9-7-6-8-10-17/h6-10,13,16,29H,11-12,14-15H2,1-5H3
InChIKeyUYUCJWGSZLIJKU-UHFFFAOYSA-N
XLogP3.45
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 139346872
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one
CID 139347168
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
4-hydroxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 155893424
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237
3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134209726
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134218547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate (CID 139347127) is tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is UYUCJWGSZLIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-21(2,3)30-20(28)26-12-11-23(29,14-22(26,4)5)15-25-16-24-18(13-19(25)27)17-9-7-6-8-10-17/h6-10,13,16,29H,11-12,14-15H2,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139347127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).