methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate

C15H17BrN2O2 — CID 107281357

IUPACmethyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H17BrN2O2/c1-20-15(19)9-12-4-2-3-7-18(12)13-6-5-11(10-17)14(16)8-13/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeySBAWEJOVEPSIPK-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate

methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate (PubChem CID 107281357) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
PubChem CID107281357
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H17BrN2O2/c1-20-15(19)9-12-4-2-3-7-18(12)13-6-5-11(10-17)14(16)8-13/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeySBAWEJOVEPSIPK-UHFFFAOYSA-N
XLogP3.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]acetate
CID 63673479
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
methyl 2-[1-(6-acetyl-3-pyridinyl)piperidin-2-yl]acetate
CID 83126327
4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile
CID 107280896
deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
CID 22827886
methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
CID 62590506
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
CID 107280736
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
CID 117028234
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate (CID 107281357) is methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1ccc(C#N)c(Br)c1.
What is the InChIKey of methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate?
The InChIKey is SBAWEJOVEPSIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-20-15(19)9-12-4-2-3-7-18(12)13-6-5-11(10-17)14(16)8-13/h5-6,8,12H,2-4,7,9H2,1H3.
What are the key properties of methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate?
methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate has a molecular weight of 337.22 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate is sourced from PubChem (CID 107281357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).