tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate

C15H23N3O2S — CID 97031833

IUPACtert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCc1ccnc(S[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H23N3O2S/c1-11-7-8-16-13(17-11)21-12-6-5-9-18(10-12)14(19)20-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyJIOJHYARFONVNE-LBPRGKRZSA-N
MW309.44 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate

tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 97031833) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
PubChem CID97031833
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nametert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCc1ccnc(S[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H23N3O2S/c1-11-7-8-16-13(17-11)21-12-6-5-9-18(10-12)14(19)20-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyJIOJHYARFONVNE-LBPRGKRZSA-N
XLogP3.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[(4-Methylpyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 667119
Methyl 2-((4-methylpyrimidin-2-yl)thio)acetate
CID 963557
Ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 4518220
2-(Dimethylcarbamoylmethylthio)-4-methylpyrimidine
CID 839265
Tert-butyl 4-(2-(methylthio)pyrimidin-4-yl)piperidine-1-carboxylate
CID 134838902
Ethyl 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
CID 33755307
N-cyclohexyl-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46518629
Ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 46518634
1-(3-Methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46518643
1-(2-Ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46540422
N-cyclohexyl-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46540423
1-(4-Acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 52171483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate (CID 97031833) is tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate is Cc1ccnc(S[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is JIOJHYARFONVNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-7-8-16-13(17-11)21-12-6-5-9-18(10-12)14(19)20-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 309.44 g/mol, XLogP of 3.28, 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-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 97031833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).