tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H33N3O8S — CID 68750369

IUPACtert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(CC3COS(O)(O)O3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N3O8S/c1-16-21(32-18-7-5-17(6-8-18)13-20-14-31-36(29,30)35-20)25-15-26-22(16)33-19-9-11-27(12-10-19)23(28)34-24(2,3)4/h5-8,15,19-20,29-30H,9-14H2,1-4H3
InChIKeyKTIRWMHOIBCFHN-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.89
Rot. Bonds6

About tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 68750369) has the molecular formula C24H33N3O8S and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID68750369
Molecular FormulaC24H33N3O8S
Molecular Weight523.61 g/mol
Exact Mass523.20
IUPAC Nametert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(CC3COS(O)(O)O3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N3O8S/c1-16-21(32-18-7-5-17(6-8-18)13-20-14-31-36(29,30)35-20)25-15-26-22(16)33-19-9-11-27(12-10-19)23(28)34-24(2,3)4/h5-8,15,19-20,29-30H,9-14H2,1-4H3
InChIKeyKTIRWMHOIBCFHN-UHFFFAOYSA-N
XLogP4.89
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 68750369) is tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(CC3COS(O)(O)O3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KTIRWMHOIBCFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O8S/c1-16-21(32-18-7-5-17(6-8-18)13-20-14-31-36(29,30)35-20)25-15-26-22(16)33-19-9-11-27(12-10-19)23(28)34-24(2,3)4/h5-8,15,19-20,29-30H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68750369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).