tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate

C14H19ClFN3O3 — CID 86709923

IUPACtert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc(Cl)c2F)CC1
InChIInChI=1S/C14H19ClFN3O3/c1-14(2,3)22-13(20)19-6-4-9(5-7-19)21-12-10(16)11(15)17-8-18-12/h8-9H,4-7H2,1-3H3
InChIKeyHFZLWXVYKBRRGW-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate

tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate (PubChem CID 86709923) has the molecular formula C14H19ClFN3O3 and a molecular weight of 331.78 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate
PubChem CID86709923
Molecular FormulaC14H19ClFN3O3
Molecular Weight331.78 g/mol
Exact Mass331.11
IUPAC Nametert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc(Cl)c2F)CC1
InChIInChI=1S/C14H19ClFN3O3/c1-14(2,3)22-13(20)19-6-4-9(5-7-19)21-12-10(16)11(15)17-8-18-12/h8-9H,4-7H2,1-3H3
InChIKeyHFZLWXVYKBRRGW-UHFFFAOYSA-N
XLogP3.05
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate (CID 86709923) is tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc(Cl)c2F)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate?
The InChIKey is HFZLWXVYKBRRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O3/c1-14(2,3)22-13(20)19-6-4-9(5-7-19)21-12-10(16)11(15)17-8-18-12/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate?
tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate has a molecular weight of 331.78 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-fluoropyrimidin-4-yl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 86709923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).