tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate

C14H21F2N3O2 — CID 166400360

IUPACtert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1cnc(C(F)F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2N3O2/c1-8(2)11(13(20)21-14(3,4)5)19-10-7-17-9(6-18-10)12(15)16/h6-8,11-12H,1-5H3,(H,18,19)/t11-/m1/s1
InChIKeyCIEFJZTXGLWOAM-LLVKDONJSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate

tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate (PubChem CID 166400360) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate
PubChem CID166400360
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nametert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1cnc(C(F)F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2N3O2/c1-8(2)11(13(20)21-14(3,4)5)19-10-7-17-9(6-18-10)12(15)16/h6-8,11-12H,1-5H3,(H,18,19)/t11-/m1/s1
InChIKeyCIEFJZTXGLWOAM-LLVKDONJSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate (CID 166400360) is tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate is CC(C)[C@@H](Nc1cnc(C(F)F)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate?
The InChIKey is CIEFJZTXGLWOAM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-8(2)11(13(20)21-14(3,4)5)19-10-7-17-9(6-18-10)12(15)16/h6-8,11-12H,1-5H3,(H,18,19)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate?
tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate has a molecular weight of 301.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[5-(difluoromethyl)pyrazin-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 166400360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).