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

C21H31BrN4O3 — CID 156792296

IUPACtert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC/C(=C\C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br)N(C)C
InChIInChI=1S/C21H31BrN4O3/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/h8,15H,9-12H2,1-7H3/b13-8+
InChIKeyNFSYSCIXNGYPBJ-MDWZMJQESA-N
MW467.41 g/mol
LogP4.17
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

tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156792296) has the molecular formula C21H31BrN4O3 and a molecular weight of 467.41 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.

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
PubChem CID156792296
Molecular FormulaC21H31BrN4O3
Molecular Weight467.41 g/mol
Exact Mass466.16
IUPAC Nametert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC/C(=C\C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br)N(C)C
InChIInChI=1S/C21H31BrN4O3/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/h8,15H,9-12H2,1-7H3/b13-8+
InChIKeyNFSYSCIXNGYPBJ-MDWZMJQESA-N
XLogP4.17
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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?
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 (CID 156792296) is tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
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?
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 is C/C(=C\C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br)N(C)C.
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?
The InChIKey is NFSYSCIXNGYPBJ-MDWZMJQESA-N. The full InChI is InChI=1S/C21H31BrN4O3/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/h8,15H,9-12H2,1-7H3/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?
tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 467.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 156792296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).