methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate

C13H15BrClNO3 — CID 103827001

IUPACmethyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Cl)cc(Br)c1)C(C)C
InChIInChI=1S/C13H15BrClNO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,1-3H3,(H,16,17)
InChIKeyRETNRBCUNUCCEX-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate

methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 103827001) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID103827001
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Namemethyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Cl)cc(Br)c1)C(C)C
InChIInChI=1S/C13H15BrClNO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,1-3H3,(H,16,17)
InChIKeyRETNRBCUNUCCEX-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
3-bromo-5-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103826410
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
3-bromo-5-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 107941583
3-bromo-N-(1-bromopropan-2-yl)-5-chlorobenzamide
CID 107941244
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
3-bromo-N-(4-bromobutan-2-yl)-5-chlorobenzamide
CID 107941338
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400
3-bromo-5-chloro-N-(2,3-dimethylbutyl)benzamide
CID 107952489

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate (CID 103827001) is methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(Cl)cc(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RETNRBCUNUCCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 348.62 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 103827001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).