tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate

C15H25N3O3 — CID 100672124

IUPACtert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate
SMILESCC[C@@H](CCO)CNc1cnc(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H25N3O3/c1-5-11(6-7-19)8-17-13-10-16-12(9-18-13)14(20)21-15(2,3)4/h9-11,19H,5-8H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyOFGZJGGNMCBECK-NSHDSACASA-N
MW295.38 g/mol
LogP2.25
Rot. Bonds7

About tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate

tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate (PubChem CID 100672124) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate
PubChem CID100672124
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nametert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate
SMILESCC[C@@H](CCO)CNc1cnc(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H25N3O3/c1-5-11(6-7-19)8-17-13-10-16-12(9-18-13)14(20)21-15(2,3)4/h9-11,19H,5-8H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyOFGZJGGNMCBECK-NSHDSACASA-N
XLogP2.25
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate (CID 100672124) is tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate is CC[C@@H](CCO)CNc1cnc(C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate?
The InChIKey is OFGZJGGNMCBECK-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-11(6-7-19)8-17-13-10-16-12(9-18-13)14(20)21-15(2,3)4/h9-11,19H,5-8H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate?
tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 100672124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).