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

C20H28BrNO4 — CID 59318288

IUPACtert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate
SMILESCOCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H28BrNO4/c1-20(2,3)26-19(23)22-9-7-15(8-10-22)13-16-5-6-17(21)18(14-16)25-12-11-24-4/h5-6,13-14H,7-12H2,1-4H3
InChIKeySCSXNJCSIHREOO-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.89
Rot. Bonds5

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

tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 59318288) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate
PubChem CID59318288
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Nametert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate
SMILESCOCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H28BrNO4/c1-20(2,3)26-19(23)22-9-7-15(8-10-22)13-16-5-6-17(21)18(14-16)25-12-11-24-4/h5-6,13-14H,7-12H2,1-4H3
InChIKeySCSXNJCSIHREOO-UHFFFAOYSA-N
XLogP4.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate (CID 59318288) is tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate is COCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br.
What is the InChIKey of tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is SCSXNJCSIHREOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-20(2,3)26-19(23)22-9-7-15(8-10-22)13-16-5-6-17(21)18(14-16)25-12-11-24-4/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 59318288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).