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

C14H20FN3O3S — CID 97171941

IUPACtert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)c2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O3S/c1-14(2,3)21-13(19)18-6-4-5-11(9-18)22(20)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3/t11-,22-/m1/s1
InChIKeyXLDXKXLKFCZDED-RKFFSXRUSA-N
MW329.40 g/mol
LogP2.12
Rot. Bonds2

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

tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate (PubChem CID 97171941) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
PubChem CID97171941
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Nametert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)c2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O3S/c1-14(2,3)21-13(19)18-6-4-5-11(9-18)22(20)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3/t11-,22-/m1/s1
InChIKeyXLDXKXLKFCZDED-RKFFSXRUSA-N
XLogP2.12
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
CID 97171907
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
CID 71629995
tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
CID 97171993
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate (CID 97171941) is tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)c2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is XLDXKXLKFCZDED-RKFFSXRUSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-14(2,3)21-13(19)18-6-4-5-11(9-18)22(20)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3/t11-,22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).