tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate

C16H26N4O2 — CID 71633228

IUPACtert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate
SMILESCC(c1cnccn1)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N4O2/c1-12(14-10-17-7-8-18-14)19(5)13-6-9-20(11-13)15(21)22-16(2,3)4/h7-8,10,12-13H,6,9,11H2,1-5H3/t12?,13-/m0/s1
InChIKeyXSMODKNGEKXLNA-ABLWVSNPSA-N
MW306.41 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71633228) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate
PubChem CID71633228
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate
SMILESCC(c1cnccn1)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N4O2/c1-12(14-10-17-7-8-18-14)19(5)13-6-9-20(11-13)15(21)22-16(2,3)4/h7-8,10,12-13H,6,9,11H2,1-5H3/t12?,13-/m0/s1
InChIKeyXSMODKNGEKXLNA-ABLWVSNPSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[methyl(1-pyridin-2-ylethyl)amino]pyrrolidine-1-carboxylate
CID 71633239
tert-butyl 3-(1-pyrazin-2-ylethoxy)pyrrolidine-1-carboxylate
CID 71633662
tert-butyl 4-[[methyl-[(1S)-1-pyrazin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175389
tert-butyl 4-[(1S)-1-pyrazin-2-ylethoxy]piperidine-1-carboxylate
CID 97175835
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 97175478
tert-butyl 3-(1-pyrazin-2-ylethoxy)piperidine-1-carboxylate
CID 71633656
tert-butyl 4-[[(1S)-1-pyrazin-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175693
tert-butyl (3R)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 129460598
tert-butyl (3S)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 98084329
tert-butyl (3R)-3-[[(1R)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175928
tert-butyl 3-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 71633235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate (CID 71633228) is tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate is CC(c1cnccn1)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is XSMODKNGEKXLNA-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(14-10-17-7-8-18-14)19(5)13-6-9-20(11-13)15(21)22-16(2,3)4/h7-8,10,12-13H,6,9,11H2,1-5H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71633228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).