tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate

C19H24BrNO3 — CID 71088853

IUPACtert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(C(Br)=C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H24BrNO3/c1-13(22)14-5-7-15(8-6-14)17(20)16-9-11-21(12-10-16)18(23)24-19(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyZAQVFFZZOLTGEQ-UHFFFAOYSA-N
MW394.31 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate (PubChem CID 71088853) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate
PubChem CID71088853
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Nametert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(C(Br)=C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H24BrNO3/c1-13(22)14-5-7-15(8-6-14)17(20)16-9-11-21(12-10-16)18(23)24-19(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyZAQVFFZZOLTGEQ-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate (CID 71088853) is tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate is CC(=O)c1ccc(C(Br)=C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate?
The InChIKey is ZAQVFFZZOLTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-13(22)14-5-7-15(8-6-14)17(20)16-9-11-21(12-10-16)18(23)24-19(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 71088853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).