4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid

C20H30BrNO3 — CID 176887074

IUPAC4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCc1c(Br)cccc1CCCOC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C20H30BrNO3/c1-14-15(7-5-9-17(14)21)8-6-12-25-16-10-11-22(19(23)24)18(13-16)20(2,3)4/h5,7,9,16,18H,6,8,10-13H2,1-4H3,(H,23,24)
InChIKeyRLYXLPLPGPLCDL-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.26
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid

4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 176887074) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID176887074
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Name4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCc1c(Br)cccc1CCCOC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C20H30BrNO3/c1-14-15(7-5-9-17(14)21)8-6-12-25-16-10-11-22(19(23)24)18(13-16)20(2,3)4/h5,7,9,16,18H,6,8,10-13H2,1-4H3,(H,23,24)
InChIKeyRLYXLPLPGPLCDL-UHFFFAOYSA-N
XLogP5.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid (CID 176887074) is 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid is Cc1c(Br)cccc1CCCOC1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is RLYXLPLPGPLCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO3/c1-14-15(7-5-9-17(14)21)8-6-12-25-16-10-11-22(19(23)24)18(13-16)20(2,3)4/h5,7,9,16,18H,6,8,10-13H2,1-4H3,(H,23,24).
What are the key properties of 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid?
4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 412.37 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 176887074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).