tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C17H25FN4O2 — CID 137379527

IUPACtert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCc1ncnc(N2CC3CCC(C2)C3NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H25FN4O2/c1-10-13(18)15(20-9-19-10)22-7-11-5-6-12(8-22)14(11)21-16(23)24-17(2,3)4/h9,11-12,14H,5-8H2,1-4H3,(H,21,23)
InChIKeyHIKPOVBKINFZLQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 137379527) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID137379527
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCc1ncnc(N2CC3CCC(C2)C3NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H25FN4O2/c1-10-13(18)15(20-9-19-10)22-7-11-5-6-12(8-22)14(11)21-16(23)24-17(2,3)4/h9,11-12,14H,5-8H2,1-4H3,(H,21,23)
InChIKeyHIKPOVBKINFZLQ-UHFFFAOYSA-N
XLogP2.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 137379527) is tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate is Cc1ncnc(N2CC3CCC(C2)C3NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is HIKPOVBKINFZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-10-13(18)15(20-9-19-10)22-7-11-5-6-12(8-22)14(11)21-16(23)24-17(2,3)4/h9,11-12,14H,5-8H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 137379527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).