tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C17H25N3O3 — CID 107232111

IUPACtert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCc2cccc(CO)c2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-8-7-18-15(11-20)19-10-13-5-4-6-14(9-13)12-21/h4-6,9,21H,7-8,10-12H2,1-3H3,(H,18,19)
InChIKeyDYAXNKPBHYDETB-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 107232111) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID107232111
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCc2cccc(CO)c2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-8-7-18-15(11-20)19-10-13-5-4-6-14(9-13)12-21/h4-6,9,21H,7-8,10-12H2,1-3H3,(H,18,19)
InChIKeyDYAXNKPBHYDETB-UHFFFAOYSA-N
XLogP1.92
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 6-[(3-methyl-2-pyridinyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398152
tert-butyl 6-(1,3-thiazol-5-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398410
tert-butyl 6-[(5-methylpyrazin-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398128
tert-butyl 6-(2-phenoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398068
tert-butyl 6-(1H-imidazol-2-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398198
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-[(2-hydroxy-1-phenylethyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398140
tert-butyl 6-(2-thiophen-3-ylethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398032
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 107232111) is tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCc2cccc(CO)c2)C1.
What is the InChIKey of tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is DYAXNKPBHYDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-8-7-18-15(11-20)19-10-13-5-4-6-14(9-13)12-21/h4-6,9,21H,7-8,10-12H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 107232111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).