3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C18H23BrFNO4 — CID 113267935

IUPAC3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cccc(F)c2Br)(C(=O)O)C1
InChIInChI=1S/C18H23BrFNO4/c1-17(2,3)25-16(24)21-9-5-8-18(11-21,15(22)23)10-12-6-4-7-13(20)14(12)19/h4,6-7H,5,8-11H2,1-3H3,(H,22,23)
InChIKeyIKHZBVHPTYFJBD-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.23
Rot. Bonds3

About 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 113267935) has the molecular formula C18H23BrFNO4 and a molecular weight of 416.29 g/mol. Its IUPAC name is 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID113267935
Molecular FormulaC18H23BrFNO4
Molecular Weight416.29 g/mol
Exact Mass415.08
IUPAC Name3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cccc(F)c2Br)(C(=O)O)C1
InChIInChI=1S/C18H23BrFNO4/c1-17(2,3)25-16(24)21-9-5-8-18(11-21,15(22)23)10-12-6-4-7-13(20)14(12)19/h4,6-7H,5,8-11H2,1-3H3,(H,22,23)
InChIKeyIKHZBVHPTYFJBD-UHFFFAOYSA-N
XLogP4.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 113267935) is 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(Cc2cccc(F)c2Br)(C(=O)O)C1.
What is the InChIKey of 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is IKHZBVHPTYFJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO4/c1-17(2,3)25-16(24)21-9-5-8-18(11-21,15(22)23)10-12-6-4-7-13(20)14(12)19/h4,6-7H,5,8-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 416.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 113267935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).