tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

C17H33N3O2 — CID 103398030

IUPACtert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)CCCC(C)NC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O2/c1-13(2)8-7-9-14(3)19-15-12-20(11-10-18-15)16(21)22-17(4,5)6/h13-14H,7-12H2,1-6H3,(H,18,19)
InChIKeyNKXFFPXMESIEDQ-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398030) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398030
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)CCCC(C)NC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O2/c1-13(2)8-7-9-14(3)19-15-12-20(11-10-18-15)16(21)22-17(4,5)6/h13-14H,7-12H2,1-6H3,(H,18,19)
InChIKeyNKXFFPXMESIEDQ-UHFFFAOYSA-N
XLogP3.44
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398030) is tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)CCCC(C)NC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is NKXFFPXMESIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-13(2)8-7-9-14(3)19-15-12-20(11-10-18-15)16(21)22-17(4,5)6/h13-14H,7-12H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).