methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate

C16H22BrNO3 — CID 61360606

IUPACmethyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-20-16(19)12-14-4-2-3-9-18(14)10-11-21-15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3
InChIKeyOABVPNMAIJWAMB-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.25
Rot. Bonds6

About methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate

methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate (PubChem CID 61360606) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
PubChem CID61360606
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namemethyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-20-16(19)12-14-4-2-3-9-18(14)10-11-21-15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3
InChIKeyOABVPNMAIJWAMB-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
CID 116638587
N-[[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]methyl]cyclopropanamine
CID 62580767
1-[1-[2-(4-bromophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986156
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
methyl 2-[1-(3-phenylpropyl)piperidin-2-yl]acetate
CID 61034555
1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
CID 79547047
methyl 2-[1-[3-(4-fluorophenoxy)propanoyl]piperidin-2-yl]acetate
CID 60520937
[1-[2-(4-propoxyphenoxy)ethyl]piperidin-2-yl]methanol
CID 60684684
methyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperidin-2-yl]acetate
CID 62027718
2-[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl]acetic acid
CID 63068600
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
2-[1-[2-(3,5-dimethylphenoxy)ethyl]piperidin-2-yl]acetic acid
CID 61010857

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate (CID 61360606) is methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1CCOc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate?
The InChIKey is OABVPNMAIJWAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-20-16(19)12-14-4-2-3-9-18(14)10-11-21-15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3.
What are the key properties of methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate?
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate has a molecular weight of 356.26 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate is sourced from PubChem (CID 61360606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).