methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate

C13H19N3O4 — CID 90941756

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOC(=O)C(Cc1ccn(C)n1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)14-10(11(17)19-5)8-9-6-7-16(4)15-9/h6-7H,8H2,1-5H3
InChIKeyAKVWFLKFCFEJSZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 90941756) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID90941756
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOC(=O)C(Cc1ccn(C)n1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)14-10(11(17)19-5)8-9-6-7-16(4)15-9/h6-7H,8H2,1-5H3
InChIKeyAKVWFLKFCFEJSZ-UHFFFAOYSA-N
XLogP1.51
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate (CID 90941756) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate is COC(=O)C(Cc1ccn(C)n1)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is AKVWFLKFCFEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)14-10(11(17)19-5)8-9-6-7-16(4)15-9/h6-7H,8H2,1-5H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 281.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 90941756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).