tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate

C13H18FN3O2S — CID 71301800

IUPACtert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2S/c1-13(2,3)19-12(18)17-5-4-10(8-17)20-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyAZVSFIKXJRHBLK-JTQLQIEISA-N
MW299.37 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 71301800) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
PubChem CID71301800
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Nametert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2S/c1-13(2,3)19-12(18)17-5-4-10(8-17)20-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyAZVSFIKXJRHBLK-JTQLQIEISA-N
XLogP2.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(t-butyloxycarbonyl)-5-(5-fluoro-4-methylthio-2-pyrimidinyl)-(1S,4S)-2,5-diazabicyclo[2.2.1]heptane
CID 15729879
tert-butyl (1R,4R)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729880
(R)-tert-Butyl 3-((5-fluoropyrimidin-2-yl)oxy)pyrrolidine-1-carboxylate
CID 66519798
Tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
CID 118464452
tert-butyl N-[(4aR)-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
CID 130234866
tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
CID 134591281
Tert-butyl 3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 147567657
tert-Butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 158441529
(S)-3-(5-Fluoro-pyrimidin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 60137919
(R)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301719
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate (CID 71301800) is tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Sc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is AZVSFIKXJRHBLK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-13(2,3)19-12(18)17-5-4-10(8-17)20-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71301800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).