tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol

C25H41BrN4O4 — CID 156792295

IUPACtert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol
SMILESC/C(=C\C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br)N(C)C.CC(C)(C)O
InChIInChI=1S/C21H31BrN4O3.C4H10O/c1-13(24(6)7)8-16(27)18-17(22)14(2)26(23-18)15-9-21(10-15)11-25(12-21)19(28)29-20(3,4)5;1-4(2,3)5/h8,15H,9-12H2,1-7H3;5H,1-3H3/b13-8+;
InChIKeyUJQIIEVEQTWANE-FNXZNAJJSA-N
MW541.53 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol

tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol (PubChem CID 156792295) has the molecular formula C25H41BrN4O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol.

Molecular Properties

Compound Nametert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol
PubChem CID156792295
Molecular FormulaC25H41BrN4O4
Molecular Weight541.53 g/mol
Exact Mass540.23
IUPAC Nametert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol
SMILESC/C(=C\C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br)N(C)C.CC(C)(C)O
InChIInChI=1S/C21H31BrN4O3.C4H10O/c1-13(24(6)7)8-16(27)18-17(22)14(2)26(23-18)15-9-21(10-15)11-25(12-21)19(28)29-20(3,4)5;1-4(2,3)5/h8,15H,9-12H2,1-7H3;5H,1-3H3/b13-8+;
InChIKeyUJQIIEVEQTWANE-FNXZNAJJSA-N
XLogP4.95
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 54.95
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 tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol?
The IUPAC name of tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol (CID 156792295) is tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol.
What is the SMILES notation for tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol?
The canonical SMILES for tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol is C/C(=C\C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br)N(C)C.CC(C)(C)O.
What is the InChIKey of tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol?
The InChIKey is UJQIIEVEQTWANE-FNXZNAJJSA-N. The full InChI is InChI=1S/C21H31BrN4O3.C4H10O/c1-13(24(6)7)8-16(27)18-17(22)14(2)26(23-18)15-9-21(10-15)11-25(12-21)19(28)29-20(3,4)5;1-4(2,3)5/h8,15H,9-12H2,1-7H3;5H,1-3H3/b13-8+;.
What are the key properties of tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol?
tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol has a molecular weight of 541.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol is sourced from PubChem (CID 156792295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).