2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid

C14H16BrNO4 — CID 63703990

IUPAC2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C(C)=O)C2CC2)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-8(17)16(10-4-5-10)13(14(18)19)9-3-6-12(20-2)11(15)7-9/h3,6-7,10,13H,4-5H2,1-2H3,(H,18,19)
InChIKeyMCZFXRBIOMBHKW-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.59
Rot. Bonds5

About 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid

2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid (PubChem CID 63703990) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid
PubChem CID63703990
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C(C)=O)C2CC2)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-8(17)16(10-4-5-10)13(14(18)19)9-3-6-12(20-2)11(15)7-9/h3,6-7,10,13H,4-5H2,1-2H3,(H,18,19)
InChIKeyMCZFXRBIOMBHKW-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
CID 63688709
2-[cyclopropyl(methyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 112514944
2-[cyclopropyl(formyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 63688559
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid
CID 68854196
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid
CID 119203508
2-(3-bromo-4-methoxyphenyl)-2-chloro-N,N-dimethylacetamide
CID 62225534
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid
CID 146092817

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid?
The IUPAC name of 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid (CID 63703990) is 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid is COc1ccc(C(C(=O)O)N(C(C)=O)C2CC2)cc1Br.
What is the InChIKey of 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid?
The InChIKey is MCZFXRBIOMBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-8(17)16(10-4-5-10)13(14(18)19)9-3-6-12(20-2)11(15)7-9/h3,6-7,10,13H,4-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid?
2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid has a molecular weight of 342.19 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid is sourced from PubChem (CID 63703990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).