methyl 1-(4-bromophenyl)piperidine-2-carboxylate

C13H16BrNO2 — CID 171846141

IUPACmethyl 1-(4-bromophenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12-4-2-3-9-15(12)11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeyBRXOHDGDDSNINT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.98
Rot. Bonds2

About methyl 1-(4-bromophenyl)piperidine-2-carboxylate

methyl 1-(4-bromophenyl)piperidine-2-carboxylate (PubChem CID 171846141) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)piperidine-2-carboxylate
PubChem CID171846141
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 1-(4-bromophenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12-4-2-3-9-15(12)11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeyBRXOHDGDDSNINT-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)piperidine-2-carboxylate (CID 171846141) is methyl 1-(4-bromophenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1ccc(Br)cc1.
What is the InChIKey of methyl 1-(4-bromophenyl)piperidine-2-carboxylate?
The InChIKey is BRXOHDGDDSNINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13(16)12-4-2-3-9-15(12)11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3.
What are the key properties of methyl 1-(4-bromophenyl)piperidine-2-carboxylate?
methyl 1-(4-bromophenyl)piperidine-2-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 171846141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).