tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C12H21F2N3O3 — CID 106178007

IUPACtert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCC(F)(F)CO)C1
InChIInChI=1S/C12H21F2N3O3/c1-11(2,3)20-10(19)17-5-4-15-9(6-17)16-7-12(13,14)8-18/h18H,4-8H2,1-3H3,(H,15,16)
InChIKeyJMDXQMHAQKFTBY-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.85
Rot. Bonds3

About tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 106178007) has the molecular formula C12H21F2N3O3 and a molecular weight of 293.31 g/mol. Its IUPAC name is tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID106178007
Molecular FormulaC12H21F2N3O3
Molecular Weight293.31 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCC(F)(F)CO)C1
InChIInChI=1S/C12H21F2N3O3/c1-11(2,3)20-10(19)17-5-4-15-9(6-17)16-7-12(13,14)8-18/h18H,4-8H2,1-3H3,(H,15,16)
InChIKeyJMDXQMHAQKFTBY-UHFFFAOYSA-N
XLogP0.85
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(3,3,3-trifluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398141
tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398165
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398291
tert-butyl 6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105647102
tert-butyl 6-[(3,3-difluoro-2-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105647703
tert-butyl 6-[2-(2,2-difluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105912977
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
tert-butyl 6-(2,2,3,3-tetrafluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106293719
tert-butyl 6-(3-ethoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 106178007) is tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCC(F)(F)CO)C1.
What is the InChIKey of tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is JMDXQMHAQKFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O3/c1-11(2,3)20-10(19)17-5-4-15-9(6-17)16-7-12(13,14)8-18/h18H,4-8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 106178007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).