tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate

C15H21FN6O3 — CID 175992095

IUPACtert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@@H](F)C1
InChIInChI=1S/C15H21FN6O3/c1-15(2,3)25-14(24)21-5-4-9(8(16)6-21)22-12-10(20-13(22)23)11(17)18-7-19-12/h7-9H,4-6H2,1-3H3,(H,20,23)(H2,17,18,19)/t8-,9+/m0/s1
InChIKeyVJNYWCNKALUXSC-DTWKUNHWSA-N
MW352.37 g/mol
LogP1.22
Rot. Bonds1

About tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 175992095) has the molecular formula C15H21FN6O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID175992095
Molecular FormulaC15H21FN6O3
Molecular Weight352.37 g/mol
Exact Mass352.17
IUPAC Nametert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@@H](F)C1
InChIInChI=1S/C15H21FN6O3/c1-15(2,3)25-14(24)21-5-4-9(8(16)6-21)22-12-10(20-13(22)23)11(17)18-7-19-12/h7-9H,4-6H2,1-3H3,(H,20,23)(H2,17,18,19)/t8-,9+/m0/s1
InChIKeyVJNYWCNKALUXSC-DTWKUNHWSA-N
XLogP1.22
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate
CID 86719295
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate
CID 131748365
tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178073985
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate (CID 175992095) is tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is VJNYWCNKALUXSC-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H21FN6O3/c1-15(2,3)25-14(24)21-5-4-9(8(16)6-21)22-12-10(20-13(22)23)11(17)18-7-19-12/h7-9H,4-6H2,1-3H3,(H,20,23)(H2,17,18,19)/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175992095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).