4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate

C18H27N3O4 — CID 126763902

IUPAC4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OC
InChIInChI=1S/C18H27N3O4/c1-6-25-16(22)11-14(17(23)24-5)19-15-10-13(12-8-7-9-12)20-21(15)18(2,3)4/h10-12,19H,6-9H2,1-5H3/b14-11+
InChIKeyDDDSVTZQJZARLU-SDNWHVSQSA-N
MW349.43 g/mol
LogP2.94
Rot. Bonds6

About 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate

4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate (PubChem CID 126763902) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
PubChem CID126763902
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OC
InChIInChI=1S/C18H27N3O4/c1-6-25-16(22)11-14(17(23)24-5)19-15-10-13(12-8-7-9-12)20-21(15)18(2,3)4/h10-12,19H,6-9H2,1-5H3/b14-11+
InChIKeyDDDSVTZQJZARLU-SDNWHVSQSA-N
XLogP2.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate (CID 126763902) is 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate is CCOC(=O)/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
The InChIKey is DDDSVTZQJZARLU-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-6-25-16(22)11-14(17(23)24-5)19-15-10-13(12-8-7-9-12)20-21(15)18(2,3)4/h10-12,19H,6-9H2,1-5H3/b14-11+.
What are the key properties of 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate has a molecular weight of 349.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 126763902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).