tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate

C12H16ClN3O3 — CID 106551571

IUPACtert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cncc(Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16ClN3O3/c1-7(11(18)19-12(2,3)4)15-10(17)8-5-14-6-9(13)16-8/h5-7H,1-4H3,(H,15,17)/t7-/m0/s1
InChIKeyOUBFURMRQWWFKI-ZETCQYMHSA-N
MW285.73 g/mol
LogP1.59
Rot. Bonds3

About tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate

tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate (PubChem CID 106551571) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate
PubChem CID106551571
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Nametert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cncc(Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16ClN3O3/c1-7(11(18)19-12(2,3)4)15-10(17)8-5-14-6-9(13)16-8/h5-7H,1-4H3,(H,15,17)/t7-/m0/s1
InChIKeyOUBFURMRQWWFKI-ZETCQYMHSA-N
XLogP1.59
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate (CID 106551571) is tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate is C[C@H](NC(=O)c1cncc(Cl)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate?
The InChIKey is OUBFURMRQWWFKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7(11(18)19-12(2,3)4)15-10(17)8-5-14-6-9(13)16-8/h5-7H,1-4H3,(H,15,17)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate?
tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate has a molecular weight of 285.73 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-chloropyrazine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 106551571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).