tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate

C18H28N4O3 — CID 126839890

IUPACtert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)CCc2cnccn2)C1(C)C
InChIInChI=1S/C18H28N4O3/c1-17(2,3)25-16(24)22-14-10-13(18(14,4)5)21-15(23)7-6-12-11-19-8-9-20-12/h8-9,11,13-14H,6-7,10H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyXLQQZAJKBAVHIM-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate

tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate (PubChem CID 126839890) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate
PubChem CID126839890
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)CCc2cnccn2)C1(C)C
InChIInChI=1S/C18H28N4O3/c1-17(2,3)25-16(24)22-14-10-13(18(14,4)5)21-15(23)7-6-12-11-19-8-9-20-12/h8-9,11,13-14H,6-7,10H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyXLQQZAJKBAVHIM-UHFFFAOYSA-N
XLogP2.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate (CID 126839890) is tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)CCc2cnccn2)C1(C)C.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate?
The InChIKey is XLQQZAJKBAVHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-17(2,3)25-16(24)22-14-10-13(18(14,4)5)21-15(23)7-6-12-11-19-8-9-20-12/h8-9,11,13-14H,6-7,10H2,1-5H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate?
tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-3-(3-pyrazin-2-ylpropanoylamino)cyclobutyl]carbamate is sourced from PubChem (CID 126839890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).