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

C16H22BrNO4 — CID 66999624

IUPAC4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(CC2CCN(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H22BrNO4/c1-21-8-9-22-15-11-13(2-3-14(15)17)10-12-4-6-18(7-5-12)16(19)20/h2-3,11-12H,4-10H2,1H3,(H,19,20)
InChIKeyVXQSUBDMRFQROE-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.41
Rot. Bonds6

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

4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 66999624) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid
PubChem CID66999624
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(CC2CCN(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H22BrNO4/c1-21-8-9-22-15-11-13(2-3-14(15)17)10-12-4-6-18(7-5-12)16(19)20/h2-3,11-12H,4-10H2,1H3,(H,19,20)
InChIKeyVXQSUBDMRFQROE-UHFFFAOYSA-N
XLogP3.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.41
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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Related Compounds

Methyl 4-(3-ethoxyphenyl)piperidine-1-carboxylate
CID 53316948
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]ethanol
CID 58270902
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine
CID 59318289
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
CID 66926860
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine hydrochloride
CID 67000209
3-[2-Bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid
CID 68595398
4-[2-Bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 135387361
Tert-butyl 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 135387574
[3-(2-Bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid
CID 138687742
Tert-butyl 4-fluoro-4-[3-methoxy-4-(methylidene-lambda3-bromanyl)phenyl]piperidine-1-carboxylate
CID 156753738
Tert-butyl 4-[3-(4-bromo-3-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate
CID 170321678
4-[(2R)-3-[4-bromo-3-(trifluoromethyl)phenoxy]-2-methylpropyl]piperidine-1-carboxylic acid
CID 179045607

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid (CID 66999624) is 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid is COCCOc1cc(CC2CCN(C(=O)O)CC2)ccc1Br.
What is the InChIKey of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is VXQSUBDMRFQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-21-8-9-22-15-11-13(2-3-14(15)17)10-12-4-6-18(7-5-12)16(19)20/h2-3,11-12H,4-10H2,1H3,(H,19,20).
What are the key properties of 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid?
4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 372.26 g/mol, XLogP of 3.41, 6 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]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66999624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).