tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate

C21H28BrNO4 — CID 141300219

IUPACtert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate
SMILESCOCCOc1cc(Br)cc(C=C=C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H28BrNO4/c1-21(2,3)27-20(24)23-9-7-16(8-10-23)5-6-17-13-18(22)15-19(14-17)26-12-11-25-4/h6,13-15H,7-12H2,1-4H3
InChIKeyQGWVHEVCWFCONE-UHFFFAOYSA-N
MW438.36 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate

tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate (PubChem CID 141300219) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate
PubChem CID141300219
Molecular FormulaC21H28BrNO4
Molecular Weight438.36 g/mol
Exact Mass437.12
IUPAC Nametert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate
SMILESCOCCOc1cc(Br)cc(C=C=C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H28BrNO4/c1-21(2,3)27-20(24)23-9-7-16(8-10-23)5-6-17-13-18(22)15-19(14-17)26-12-11-25-4/h6,13-15H,7-12H2,1-4H3
InChIKeyQGWVHEVCWFCONE-UHFFFAOYSA-N
XLogP5.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 59318320
tert-butyl 4-(3-methoxypropylidene)piperidine-1-carboxylate
CID 143297474
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
1-bromo-3-(bromomethyl)-5-(2-methoxyethoxy)benzene;3-bromo-5-(2-methoxyethoxy)benzaldehyde;[3-bromo-5-(2-methoxyethoxy)phenyl]methanol;[3-bromo-5-(2-methoxyethoxy)phenyl]methyl methanesulfonate;[3-bromo-5-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium;tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate;tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate;1,3-dibromo-5-(2-methoxyethoxy)benzene;3,5-dibromophenol;bromide
CID 159747741
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66876113
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 68948434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate (CID 141300219) is tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate is COCCOc1cc(Br)cc(C=C=C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate?
The InChIKey is QGWVHEVCWFCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-21(2,3)27-20(24)23-9-7-16(8-10-23)5-6-17-13-18(22)15-19(14-17)26-12-11-25-4/h6,13-15H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-bromo-5-(2-methoxyethoxy)phenyl]ethenylidene]piperidine-1-carboxylate is sourced from PubChem (CID 141300219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).