tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

C17H20Cl2N4O3 — CID 171661211

IUPACtert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3nc(Cl)ncc3Cl)o2)CC1
InChIInChI=1S/C17H20Cl2N4O3/c1-17(2,3)26-16(24)23-6-4-10(5-7-23)14-20-9-12(25-14)13-11(18)8-21-15(19)22-13/h8-10H,4-7H2,1-3H3
InChIKeyBNIBAXXNBBNCMJ-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 171661211) has the molecular formula C17H20Cl2N4O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID171661211
Molecular FormulaC17H20Cl2N4O3
Molecular Weight399.28 g/mol
Exact Mass398.09
IUPAC Nametert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3nc(Cl)ncc3Cl)o2)CC1
InChIInChI=1S/C17H20Cl2N4O3/c1-17(2,3)26-16(24)23-6-4-10(5-7-23)14-20-9-12(25-14)13-11(18)8-21-15(19)22-13/h8-10H,4-7H2,1-3H3
InChIKeyBNIBAXXNBBNCMJ-UHFFFAOYSA-N
XLogP4.55
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[3-(2,5-dichloropyrimidin-4-yl)pyrazolo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
CID 171661473
tert-butyl 4-[5-(2-amino-5-chloro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate;oxan-3-ol
CID 171660536
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
tert-butyl 4-(2-chlorofuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 86674884
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 171661211) is tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3nc(Cl)ncc3Cl)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BNIBAXXNBBNCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3/c1-17(2,3)26-16(24)23-6-4-10(5-7-23)14-20-9-12(25-14)13-11(18)8-21-15(19)22-13/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 399.28 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171661211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).