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

C14H14BrNO4 — CID 62365467

IUPACethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H14BrNO4/c1-3-5-16-12(14(17)18-4-2)9-6-10(15)13-11(7-9)19-8-20-13/h1,6-7,12,16H,4-5,8H2,2H3
InChIKeyXINOUMVPYOMMQT-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.00
Rot. Bonds5

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

ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate (PubChem CID 62365467) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
PubChem CID62365467
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Nameethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H14BrNO4/c1-3-5-16-12(14(17)18-4-2)9-6-10(15)13-11(7-9)19-8-20-13/h1,6-7,12,16H,4-5,8H2,2H3
InChIKeyXINOUMVPYOMMQT-UHFFFAOYSA-N
XLogP2.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
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
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
CID 106225900
methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
CID 61002959
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate (CID 62365467) is ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate?
The InChIKey is XINOUMVPYOMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-3-5-16-12(14(17)18-4-2)9-6-10(15)13-11(7-9)19-8-20-13/h1,6-7,12,16H,4-5,8H2,2H3.
What are the key properties of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate?
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate has a molecular weight of 340.17 g/mol, XLogP of 2.00, 5 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-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62365467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).