methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate

C14H17BrN2O4 — CID 61002959

IUPACmethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
SMILESCOC(=O)C(c1cc(Br)c2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C14H17BrN2O4/c1-19-14(18)12(17-4-2-16-3-5-17)9-6-10(15)13-11(7-9)20-8-21-13/h6-7,12,16H,2-5,8H2,1H3
InChIKeyOADFZEYZVBECQB-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate

methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate (PubChem CID 61002959) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
PubChem CID61002959
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Namemethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
SMILESCOC(=O)C(c1cc(Br)c2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C14H17BrN2O4/c1-19-14(18)12(17-4-2-16-3-5-17)9-6-10(15)13-11(7-9)20-8-21-13/h6-7,12,16H,2-5,8H2,1H3
InChIKeyOADFZEYZVBECQB-UHFFFAOYSA-N
XLogP1.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
CID 43326692
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 171294888
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
CID 62365467
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate?
The IUPAC name of methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate (CID 61002959) is methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate.
What is the SMILES notation for methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate?
The canonical SMILES for methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate is COC(=O)C(c1cc(Br)c2c(c1)OCO2)N1CCNCC1.
What is the InChIKey of methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate?
The InChIKey is OADFZEYZVBECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-19-14(18)12(17-4-2-16-3-5-17)9-6-10(15)13-11(7-9)20-8-21-13/h6-7,12,16H,2-5,8H2,1H3.
What are the key properties of methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate?
methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate has a molecular weight of 357.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate is sourced from PubChem (CID 61002959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).