ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate

C15H20BrNO4 — CID 61002196

IUPACethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
SMILESCCOC(=O)C(NCC(C)C)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H20BrNO4/c1-4-19-15(18)13(17-7-9(2)3)10-5-11(16)14-12(6-10)20-8-21-14/h5-6,9,13,17H,4,7-8H2,1-3H3
InChIKeyRMGBEXKUSYSXTL-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate

ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate (PubChem CID 61002196) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
PubChem CID61002196
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
SMILESCCOC(=O)C(NCC(C)C)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H20BrNO4/c1-4-19-15(18)13(17-7-9(2)3)10-5-11(16)14-12(6-10)20-8-21-14/h5-6,9,13,17H,4,7-8H2,1-3H3
InChIKeyRMGBEXKUSYSXTL-UHFFFAOYSA-N
XLogP3.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
CID 62365467
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetic acid
CID 61002763
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
CID 62962391
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
CID 61002959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate?
The IUPAC name of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate (CID 61002196) is ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate.
What is the SMILES notation for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate?
The canonical SMILES for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate is CCOC(=O)C(NCC(C)C)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate?
The InChIKey is RMGBEXKUSYSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-4-19-15(18)13(17-7-9(2)3)10-5-11(16)14-12(6-10)20-8-21-14/h5-6,9,13,17H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate?
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate has a molecular weight of 358.23 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate is sourced from PubChem (CID 61002196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).