methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate

C15H18BrNO4 — CID 78918831

IUPACmethyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO4/c1-20-15(19)11-3-2-8-17(9-11)14(18)10-21-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyIQULWYZYDAXLNO-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.24
Rot. Bonds4

About methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate

methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate (PubChem CID 78918831) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
PubChem CID78918831
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namemethyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO4/c1-20-15(19)11-3-2-8-17(9-11)14(18)10-21-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyIQULWYZYDAXLNO-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
1-[2-(4-bromophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793928
1-[2-(4-bromophenoxy)acetyl]-N-propylpiperidine-3-carboxamide
CID 49403328
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
methyl 1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 108731344
1-[2-(4-bromophenoxy)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55810706
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
methyl 1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidine-3-carboxylate
CID 119109496
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 119037619
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
CID 78919229

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate (CID 78918831) is methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)COc2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate?
The InChIKey is IQULWYZYDAXLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-20-15(19)11-3-2-8-17(9-11)14(18)10-21-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate?
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78918831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).