tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate

C16H26N4O4 — CID 58044233

IUPACtert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(N)n(C(=O)OC(C)(C)C)n2)C1
InChIInChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19-8-10(9-19)11-7-12(17)20(18-11)14(22)24-16(4,5)6/h7,10H,8-9,17H2,1-6H3
InChIKeyZNDIAVJCLUQLOD-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate

tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate (PubChem CID 58044233) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate
PubChem CID58044233
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(N)n(C(=O)OC(C)(C)C)n2)C1
InChIInChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19-8-10(9-19)11-7-12(17)20(18-11)14(22)24-16(4,5)6/h7,10H,8-9,17H2,1-6H3
InChIKeyZNDIAVJCLUQLOD-UHFFFAOYSA-N
XLogP2.58
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate (CID 58044233) is tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(N)n(C(=O)OC(C)(C)C)n2)C1.
What is the InChIKey of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate?
The InChIKey is ZNDIAVJCLUQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19-8-10(9-19)11-7-12(17)20(18-11)14(22)24-16(4,5)6/h7,10H,8-9,17H2,1-6H3.
What are the key properties of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate?
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 58044233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).