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

C23H31N3O8S — CID 67517114

IUPACtert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(C3COS(O)(O)O3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O8S/c1-15-20(31-17-7-5-16(6-8-17)19-13-30-35(28,29)34-19)24-14-25-21(15)32-18-9-11-26(12-10-18)22(27)33-23(2,3)4/h5-8,14,18-19,28-29H,9-13H2,1-4H3
InChIKeyYJINTUCWIHOVQL-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.02
Rot. Bonds5

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

tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 67517114) has the molecular formula C23H31N3O8S and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)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)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID67517114
Molecular FormulaC23H31N3O8S
Molecular Weight509.58 g/mol
Exact Mass509.18
IUPAC Nametert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(C3COS(O)(O)O3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O8S/c1-15-20(31-17-7-5-16(6-8-17)19-13-30-35(28,29)34-19)24-14-25-21(15)32-18-9-11-26(12-10-18)22(27)33-23(2,3)4/h5-8,14,18-19,28-29H,9-13H2,1-4H3
InChIKeyYJINTUCWIHOVQL-UHFFFAOYSA-N
XLogP5.02
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol
CID 161197202
tert-butyl 4-(5-methyl-6-piperazin-1-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 135219469
propan-2-yl 4-[5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 90152487
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
tert-butyl 4-[4-(5-oxooxolan-3-yl)phenoxy]piperidine-1-carboxylate
CID 67011014
tert-butyl 4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87223817
butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701029
tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 51038247
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)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)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 67517114) is tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)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)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)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(C3COS(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)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YJINTUCWIHOVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O8S/c1-15-20(31-17-7-5-16(6-8-17)19-13-30-35(28,29)34-19)24-14-25-21(15)32-18-9-11-26(12-10-18)22(27)33-23(2,3)4/h5-8,14,18-19,28-29H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 5.02, 5 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)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67517114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).