[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C13H14BrNO3 — CID 23820553

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-8-6-11(8)13(17)18-7-12(16)15-10-4-2-9(14)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,15,16)
InChIKeyOFYKJMPETKIDRY-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.59
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 23820553) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID23820553
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-8-6-11(8)13(17)18-7-12(16)15-10-4-2-9(14)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,15,16)
InChIKeyOFYKJMPETKIDRY-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778091
cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020721
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 24687232
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711
cis-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7952589
cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2340708
trans-[2-(3-acetamidoanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776746
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889
trans-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2097887
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 23820553) is [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is OFYKJMPETKIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-6-11(8)13(17)18-7-12(16)15-10-4-2-9(14)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,15,16).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 23820553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).