tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate

C15H22FN3O2S — CID 71302745

IUPACtert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CSc2ncc(F)cn2)C1
InChIInChI=1S/C15H22FN3O2S/c1-15(2,3)21-14(20)19-6-4-5-11(9-19)10-22-13-17-7-12(16)8-18-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyPXAGVSIHCZXHJL-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 71302745) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID71302745
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CSc2ncc(F)cn2)C1
InChIInChI=1S/C15H22FN3O2S/c1-15(2,3)21-14(20)19-6-4-5-11(9-19)10-22-13-17-7-12(16)8-18-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyPXAGVSIHCZXHJL-UHFFFAOYSA-N
XLogP3.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 71302745) is tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CSc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is PXAGVSIHCZXHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-15(2,3)21-14(20)19-6-4-5-11(9-19)10-22-13-17-7-12(16)8-18-13/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71302745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).