tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate

C16H26N4O3 — CID 70022687

IUPACtert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate
SMILESCC(C)(C)OC(=O)C(NCCCNc1ncc[nH]c1=O)C1CC1
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(22)12(11-5-6-11)17-7-4-8-18-13-14(21)20-10-9-19-13/h9-12,17H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUBKABIBOFIZQLM-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.28
Rot. Bonds8

About tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate

tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate (PubChem CID 70022687) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate
PubChem CID70022687
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate
SMILESCC(C)(C)OC(=O)C(NCCCNc1ncc[nH]c1=O)C1CC1
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(22)12(11-5-6-11)17-7-4-8-18-13-14(21)20-10-9-19-13/h9-12,17H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUBKABIBOFIZQLM-UHFFFAOYSA-N
XLogP1.28
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate?
The IUPAC name of tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate (CID 70022687) is tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate?
The canonical SMILES for tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate is CC(C)(C)OC(=O)C(NCCCNc1ncc[nH]c1=O)C1CC1.
What is the InChIKey of tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate?
The InChIKey is UBKABIBOFIZQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)23-15(22)12(11-5-6-11)17-7-4-8-18-13-14(21)20-10-9-19-13/h9-12,17H,4-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate?
tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate has a molecular weight of 322.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-2-[3-[(2-oxo-1H-pyrazin-3-yl)amino]propylamino]acetate is sourced from PubChem (CID 70022687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).