tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

C17H25FN4O2 — CID 67498621

IUPACtert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)CC1CNc1ncc(F)cn1
InChIInChI=1S/C17H25FN4O2/c1-16(2,3)24-15(23)22-7-6-17(4-5-17)8-13(22)11-21-14-19-9-12(18)10-20-14/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,21)
InChIKeyLVBGTMHASXCUBX-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67498621) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67498621
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)CC1CNc1ncc(F)cn1
InChIInChI=1S/C17H25FN4O2/c1-16(2,3)24-15(23)22-7-6-17(4-5-17)8-13(22)11-21-14-19-9-12(18)10-20-14/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,21)
InChIKeyLVBGTMHASXCUBX-UHFFFAOYSA-N
XLogP3.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497787
tert-butyl 7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497681
tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66848865
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 4,4-difluoro-2-(5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 138598319
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 67498621) is tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)CC1CNc1ncc(F)cn1.
What is the InChIKey of tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is LVBGTMHASXCUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-16(2,3)24-15(23)22-7-6-17(4-5-17)8-13(22)11-21-14-19-9-12(18)10-20-14/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67498621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).