tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

C17H24F2N4O2 — CID 67497787

IUPACtert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)CC1CNc1nc(F)cc(F)n1
InChIInChI=1S/C17H24F2N4O2/c1-16(2,3)25-15(24)23-7-6-17(4-5-17)9-11(23)10-20-14-21-12(18)8-13(19)22-14/h8,11H,4-7,9-10H2,1-3H3,(H,20,21,22)
InChIKeyXRVXYVZSXKSJTR-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67497787) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67497787
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)CC1CNc1nc(F)cc(F)n1
InChIInChI=1S/C17H24F2N4O2/c1-16(2,3)25-15(24)23-7-6-17(4-5-17)9-11(23)10-20-14-21-12(18)8-13(19)22-14/h8,11H,4-7,9-10H2,1-3H3,(H,20,21,22)
InChIKeyXRVXYVZSXKSJTR-UHFFFAOYSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67498621
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 6-(2-hydroxyethyl)-2-methoxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 163207408
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71634364
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2R)-2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 95732030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 67497787) is tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)CC1CNc1nc(F)cc(F)n1.
What is the InChIKey of tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XRVXYVZSXKSJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-16(2,3)25-15(24)23-7-6-17(4-5-17)9-11(23)10-20-14-21-12(18)8-13(19)22-14/h8,11H,4-7,9-10H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67497787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).