4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid

C16H20BrNO4 — CID 67000030

IUPAC4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(C=C2CCN(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H20BrNO4/c1-21-8-9-22-15-11-13(2-3-14(15)17)10-12-4-6-18(7-5-12)16(19)20/h2-3,10-11H,4-9H2,1H3,(H,19,20)
InChIKeyVBTMZEWKQKZULT-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.63
Rot. Bonds5

About 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid

4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid (PubChem CID 67000030) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid
PubChem CID67000030
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(C=C2CCN(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H20BrNO4/c1-21-8-9-22-15-11-13(2-3-14(15)17)10-12-4-6-18(7-5-12)16(19)20/h2-3,10-11H,4-9H2,1H3,(H,19,20)
InChIKeyVBTMZEWKQKZULT-UHFFFAOYSA-N
XLogP3.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid (CID 67000030) is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid is COCCOc1cc(C=C2CCN(C(=O)O)CC2)ccc1Br.
What is the InChIKey of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid?
The InChIKey is VBTMZEWKQKZULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-21-8-9-22-15-11-13(2-3-14(15)17)10-12-4-6-18(7-5-12)16(19)20/h2-3,10-11H,4-9H2,1H3,(H,19,20).
What are the key properties of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid?
4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid has a molecular weight of 370.24 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 67000030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).