tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate

C18H30N4O2S — CID 97168450

IUPACtert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate
SMILESCSc1nccnc1CN(C)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N4O2S/c1-18(2,3)24-17(23)22-10-6-7-14(12-22)11-21(4)13-15-16(25-5)20-9-8-19-15/h8-9,14H,6-7,10-13H2,1-5H3/t14-/m1/s1
InChIKeyNYOZMFOKBCCRFB-CQSZACIVSA-N
MW366.53 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97168450) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate
PubChem CID97168450
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Nametert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate
SMILESCSc1nccnc1CN(C)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N4O2S/c1-18(2,3)24-17(23)22-10-6-7-14(12-22)11-21(4)13-15-16(25-5)20-9-8-19-15/h8-9,14H,6-7,10-13H2,1-5H3/t14-/m1/s1
InChIKeyNYOZMFOKBCCRFB-CQSZACIVSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71648386
tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647809
tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168249
tert-butyl (3R)-3-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 97167380
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate (CID 97168450) is tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate is CSc1nccnc1CN(C)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NYOZMFOKBCCRFB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-18(2,3)24-17(23)22-10-6-7-14(12-22)11-21(4)13-15-16(25-5)20-9-8-19-15/h8-9,14H,6-7,10-13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 366.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97168450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).