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

C16H22BrNO3 — CID 115539044

IUPACethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)15-6-4-5-9-18(15)11-12-10-13(20-2)7-8-14(12)17/h7-8,10,15H,3-6,9,11H2,1-2H3
InChIKeySEFJCTWUMZVATR-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.38
Rot. Bonds5

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

ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate (PubChem CID 115539044) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
PubChem CID115539044
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)15-6-4-5-9-18(15)11-12-10-13(20-2)7-8-14(12)17/h7-8,10,15H,3-6,9,11H2,1-2H3
InChIKeySEFJCTWUMZVATR-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2838021
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate (CID 115539044) is ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cc(OC)ccc1Br.
What is the InChIKey of ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is SEFJCTWUMZVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-21-16(19)15-6-4-5-9-18(15)11-12-10-13(20-2)7-8-14(12)17/h7-8,10,15H,3-6,9,11H2,1-2H3.
What are the key properties of ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 115539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).