tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate

C15H22ClN3O2S2 — CID 97031839

IUPACtert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCSc1nc(Cl)cc(S[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H22ClN3O2S2/c1-15(2,3)21-14(20)19-7-5-6-10(9-19)23-12-8-11(16)17-13(18-12)22-4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyJKOFRVKATIHUTC-SNVBAGLBSA-N
MW375.95 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate

tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 97031839) has the molecular formula C15H22ClN3O2S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
PubChem CID97031839
Molecular FormulaC15H22ClN3O2S2
Molecular Weight375.95 g/mol
Exact Mass375.08
IUPAC Nametert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCSc1nc(Cl)cc(S[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H22ClN3O2S2/c1-15(2,3)21-14(20)19-7-5-6-10(9-19)23-12-8-11(16)17-13(18-12)22-4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyJKOFRVKATIHUTC-SNVBAGLBSA-N
XLogP4.34
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 71648561
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 97031863
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031836
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate (CID 97031839) is tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate is CSc1nc(Cl)cc(S[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is JKOFRVKATIHUTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22ClN3O2S2/c1-15(2,3)21-14(20)19-7-5-6-10(9-19)23-12-8-11(16)17-13(18-12)22-4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 375.95 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 97031839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).