methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate

C15H18BrNO3 — CID 747387

IUPACmethyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)12-6-8-17(9-7-12)14(18)10-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyMUYZXUVUWSNUJI-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.40
Rot. Bonds3

About methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate (PubChem CID 747387) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate
PubChem CID747387
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)12-6-8-17(9-7-12)14(18)10-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyMUYZXUVUWSNUJI-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate (CID 747387) is methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate?
The InChIKey is MUYZXUVUWSNUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)12-6-8-17(9-7-12)14(18)10-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3.
What are the key properties of methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromophenyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 747387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).