tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

C16H26N4O2 — CID 107249133

IUPACtert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cnccn2)C1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-5-13(12-20)4-6-17-10-14-11-18-7-8-19-14/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3
InChIKeyYIYDQWIKMUPFBH-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249133) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107249133
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cnccn2)C1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-5-13(12-20)4-6-17-10-14-11-18-7-8-19-14/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3
InChIKeyYIYDQWIKMUPFBH-UHFFFAOYSA-N
XLogP2.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 4-hydroxy-4-[(pyrazin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 126847305
tert-butyl 3-(pyrazin-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 71629755
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249143
tert-butyl (3R)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171366
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107242512
tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171365
tert-butyl (3R)-3-[[(1R)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (CID 107249133) is tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCc2cnccn2)C1.
What is the InChIKey of tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is YIYDQWIKMUPFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-5-13(12-20)4-6-17-10-14-11-18-7-8-19-14/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).