cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C14H15Br2NO3 — CID 2340708

IUPACcis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c(Br)c1
InChIInChI=1S/C14H15Br2NO3/c1-7-3-10(15)13(11(16)4-7)17-12(18)6-20-14(19)9-5-8(9)2/h3-4,8-9H,5-6H2,1-2H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyYNWJQVKUWQLVLH-DTWKUNHWSA-N
MW405.09 g/mol
LogP3.66
Rot. Bonds4

About cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 2340708) has the molecular formula C14H15Br2NO3 and a molecular weight of 405.09 g/mol. Its IUPAC name is cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID2340708
Molecular FormulaC14H15Br2NO3
Molecular Weight405.09 g/mol
Exact Mass402.94
IUPAC Namecis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c(Br)c1
InChIInChI=1S/C14H15Br2NO3/c1-7-3-10(15)13(11(16)4-7)17-12(18)6-20-14(19)9-5-8(9)2/h3-4,8-9H,5-6H2,1-2H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyYNWJQVKUWQLVLH-DTWKUNHWSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
cis-[2-(2,6-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778354
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 24687232
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3691417
trans-[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776608
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
trans-[2-(3-acetamidoanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776746
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 23796072
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889

Frequently Asked Questions

What is the IUPAC name of cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 2340708) is cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is Cc1cc(Br)c(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c(Br)c1.
What is the InChIKey of cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is YNWJQVKUWQLVLH-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H15Br2NO3/c1-7-3-10(15)13(11(16)4-7)17-12(18)6-20-14(19)9-5-8(9)2/h3-4,8-9H,5-6H2,1-2H3,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 405.09 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2340708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).