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

C14H20FN3O2S — CID 97031826

IUPACtert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Sc2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O2S/c1-14(2,3)20-13(19)18-6-4-5-11(9-18)21-12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyHUXVSJFLGYKOET-NSHDSACASA-N
MW313.40 g/mol
LogP3.11
Rot. Bonds2

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

tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 97031826) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
PubChem CID97031826
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Nametert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Sc2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O2S/c1-14(2,3)20-13(19)18-6-4-5-11(9-18)21-12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyHUXVSJFLGYKOET-NSHDSACASA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

t-Butyl 1-(5-fluoro-2-(methylthio)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 129853752
Ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
CID 10470079
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
tert-butyl N-[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66799308
tert-Butyl 4-(5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 69452823
Tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
CID 118464452
tert-Butyl 4-(5-fluoropyrimidin-2-yl)piperidine-1-carboxylate
CID 159754321
tert-butyl (3S)-3-methyl-5-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]piperidine-1-carboxylate
CID 178820013
Tert-butyl 3-((5-fluoropyrimidin-2-yl)(methyl)amino)piperidine-1-carboxylate
CID 60137210
tert-Butyl 4-(((5-fluoropyrimidin-2-yl)oxy)methyl)piperidine-1-carboxylate
CID 60137797
tert-Butyl 4-((5-fluoropyrimidin-2-yl)oxy)piperidine-1-carboxylate
CID 60137803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate (CID 97031826) is tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Sc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is HUXVSJFLGYKOET-NSHDSACASA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-14(2,3)20-13(19)18-6-4-5-11(9-18)21-12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.11, 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)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 97031826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).