tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate

C14H20ClFN4O2 — CID 56763778

IUPACtert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)18-9-4-6-20(7-5-9)11-10(16)8-17-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKeyBVPUNKXPSXMAET-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 56763778) has the molecular formula C14H20ClFN4O2 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID56763778
Molecular FormulaC14H20ClFN4O2
Molecular Weight330.79 g/mol
Exact Mass330.13
IUPAC Nametert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)18-9-4-6-20(7-5-9)11-10(16)8-17-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKeyBVPUNKXPSXMAET-UHFFFAOYSA-N
XLogP2.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate (CID 56763778) is tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is BVPUNKXPSXMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)18-9-4-6-20(7-5-9)11-10(16)8-17-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 330.79 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 56763778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).