tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C15H21FN4O2S — CID 15729879

IUPACtert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCSc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)ncc1F
InChIInChI=1S/C15H21FN4O2S/c1-15(2,3)22-14(21)20-8-9-5-10(20)7-19(9)13-17-6-11(16)12(18-13)23-4/h6,9-10H,5,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyPFYDMIAFTMGXGX-UWVGGRQHSA-N
MW340.42 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 15729879) has the molecular formula C15H21FN4O2S and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID15729879
Molecular FormulaC15H21FN4O2S
Molecular Weight340.42 g/mol
Exact Mass340.14
IUPAC Nametert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCSc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)ncc1F
InChIInChI=1S/C15H21FN4O2S/c1-15(2,3)22-14(21)20-8-9-5-10(20)7-19(9)13-17-6-11(16)12(18-13)23-4/h6,9-10H,5,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyPFYDMIAFTMGXGX-UWVGGRQHSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
CID 10470079
tert-butyl (1R,4R)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729880
tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729881
2-Ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid
CID 67923913
Tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168994442
(R)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301719
(S)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301800
2-(5-Fluoro-pyrimidin-2-ylsulfanylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302243
2-(5-Fluoro-pyrimidin-2-ylsulfanylmethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302244
3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302743
3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302744
3-(5-Fluoro-pyrimidin-2-ylsulfanylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 15729879) is tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CSc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)ncc1F.
What is the InChIKey of tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PFYDMIAFTMGXGX-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21FN4O2S/c1-15(2,3)22-14(21)20-8-9-5-10(20)7-19(9)13-17-6-11(16)12(18-13)23-4/h6,9-10H,5,7-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 15729879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).