tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

C23H31N3O3 — CID 161495290

IUPACtert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCc1cccc(-c2ncc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1
InChIInChI=1S/C23H31N3O3/c1-5-17-7-6-8-19(13-17)21-24-14-20(15-25-21)28-16-18-9-11-26(12-10-18)22(27)29-23(2,3)4/h6-8,13-15,18H,5,9-12,16H2,1-4H3
InChIKeyPAENCHYOKZSDHE-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 161495290) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID161495290
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCc1cccc(-c2ncc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1
InChIInChI=1S/C23H31N3O3/c1-5-17-7-6-8-19(13-17)21-24-14-20(15-25-21)28-16-18-9-11-26(12-10-18)22(27)29-23(2,3)4/h6-8,13-15,18H,5,9-12,16H2,1-4H3
InChIKeyPAENCHYOKZSDHE-UHFFFAOYSA-N
XLogP4.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407604
CID 163539219
CID 163539219
4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
CID 155039811
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 155039489
tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407375
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CID 59526855
tert-butyl 4-[[3-(3-methoxy-3-oxopropyl)phenoxy]methyl]piperidine-1-carboxylate;cyclopropane
CID 144899236
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
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CID 58790148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 161495290) is tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is CCc1cccc(-c2ncc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1.
What is the InChIKey of tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is PAENCHYOKZSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-17-7-6-8-19(13-17)21-24-14-20(15-25-21)28-16-18-9-11-26(12-10-18)22(27)29-23(2,3)4/h6-8,13-15,18H,5,9-12,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 161495290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).