ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate

C16H22BrNO3 — CID 2837920

IUPACethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)12-5-4-8-18(10-12)11-13-9-14(17)6-7-15(13)20-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3
InChIKeyJVSBYEKOSZSRFP-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 2837920) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID2837920
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)12-5-4-8-18(10-12)11-13-9-14(17)6-7-15(13)20-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3
InChIKeyJVSBYEKOSZSRFP-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 2837920) is ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1.
What is the InChIKey of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is JVSBYEKOSZSRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-21-16(19)12-5-4-8-18(10-12)11-13-9-14(17)6-7-15(13)20-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2837920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).