tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate

C16H26N4O2 — CID 119037503

IUPACtert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate
SMILESCC(C)N1CCC(Nc2cnc(C(=O)OC(C)(C)C)cn2)C1
InChIInChI=1S/C16H26N4O2/c1-11(2)20-7-6-12(10-20)19-14-9-17-13(8-18-14)15(21)22-16(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyXVEZAKHTPDTARH-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate

tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate (PubChem CID 119037503) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate
PubChem CID119037503
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate
SMILESCC(C)N1CCC(Nc2cnc(C(=O)OC(C)(C)C)cn2)C1
InChIInChI=1S/C16H26N4O2/c1-11(2)20-7-6-12(10-20)19-14-9-17-13(8-18-14)15(21)22-16(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyXVEZAKHTPDTARH-UHFFFAOYSA-N
XLogP2.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate (CID 119037503) is tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate is CC(C)N1CCC(Nc2cnc(C(=O)OC(C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate?
The InChIKey is XVEZAKHTPDTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)20-7-6-12(10-20)19-14-9-17-13(8-18-14)15(21)22-16(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate?
tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1-propan-2-ylpyrrolidin-3-yl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 119037503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).