tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate

C15H23N3O3S — CID 97171549

IUPACtert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C[S@](=O)c2ncccn2)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-9-5-12(6-10-18)11-22(20)13-16-7-4-8-17-13/h4,7-8,12H,5-6,9-11H2,1-3H3/t22-/m0/s1
InChIKeyLUDNZHBVWDMNMP-QFIPXVFZSA-N
MW325.43 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97171549) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97171549
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C[S@](=O)c2ncccn2)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-9-5-12(6-10-18)11-22(20)13-16-7-4-8-17-13/h4,7-8,12H,5-6,9-11H2,1-3H3/t22-/m0/s1
InChIKeyLUDNZHBVWDMNMP-QFIPXVFZSA-N
XLogP2.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
CID 71629995
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl (3S)-3-[[(R)-1,3-thiazol-2-ylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171550
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate (CID 97171549) is tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C[S@](=O)c2ncccn2)CC1.
What is the InChIKey of tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is LUDNZHBVWDMNMP-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-9-5-12(6-10-18)11-22(20)13-16-7-4-8-17-13/h4,7-8,12H,5-6,9-11H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).