2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid

C13H14BrNO5 — CID 63702446

IUPAC2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
SMILESCCN(C(C)=O)C(C(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H14BrNO5/c1-3-15(7(2)16)11(13(17)18)8-4-9(14)12-10(5-8)19-6-20-12/h4-5,11H,3,6H2,1-2H3,(H,17,18)
InChIKeyJXTGBAIKUQQWOU-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.17
Rot. Bonds4

About 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid

2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 63702446) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
PubChem CID63702446
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
SMILESCCN(C(C)=O)C(C(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H14BrNO5/c1-3-15(7(2)16)11(13(17)18)8-4-9(14)12-10(5-8)19-6-20-12/h4-5,11H,3,6H2,1-2H3,(H,17,18)
InChIKeyJXTGBAIKUQQWOU-UHFFFAOYSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63701894
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
(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-[acetyl(ethyl)amino]-2-(3,5-dichlorophenyl)acetic acid
CID 63702733
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
CID 63688696
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 63702713
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid (CID 63702446) is 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid is CCN(C(C)=O)C(C(=O)O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is JXTGBAIKUQQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-3-15(7(2)16)11(13(17)18)8-4-9(14)12-10(5-8)19-6-20-12/h4-5,11H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 344.16 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 63702446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).