methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate

C16H22BrNO3 — CID 65327147

IUPACmethyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-20-14-6-7-15(17)12(9-14)11-18-8-4-3-5-13(18)10-16(19)21-2/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyNGUYZYJALNCQEZ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.38
Rot. Bonds5

About methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate

methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate (PubChem CID 65327147) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
PubChem CID65327147
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namemethyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-20-14-6-7-15(17)12(9-14)11-18-8-4-3-5-13(18)10-16(19)21-2/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyNGUYZYJALNCQEZ-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]azepan-2-yl]methanol
CID 116637167
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
ethane;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)methyl]piperidin-2-yl]acetate
CID 144568176
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
methyl 3-[[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61361829
methyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]acetate
CID 62026011
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate (CID 65327147) is methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1Cc1cc(OC)ccc1Br.
What is the InChIKey of methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate?
The InChIKey is NGUYZYJALNCQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-20-14-6-7-15(17)12(9-14)11-18-8-4-3-5-13(18)10-16(19)21-2/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate?
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate 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 methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 65327147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).