methyl 4-(3-bromopropanoylamino)-3-methylbenzoate

C12H14BrNO3 — CID 13400011

IUPACmethyl 4-(3-bromopropanoylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCBr)c(C)c1
InChIInChI=1S/C12H14BrNO3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyOJAOWLRRLRMSHQ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-(3-bromopropanoylamino)-3-methylbenzoate

methyl 4-(3-bromopropanoylamino)-3-methylbenzoate (PubChem CID 13400011) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 4-(3-bromopropanoylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromopropanoylamino)-3-methylbenzoate
PubChem CID13400011
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 4-(3-bromopropanoylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCBr)c(C)c1
InChIInChI=1S/C12H14BrNO3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyOJAOWLRRLRMSHQ-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
CID 38090367
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
CID 36934480
3-bromo-N-(5-methoxy-2-methylphenyl)propanamide
CID 130496323

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromopropanoylamino)-3-methylbenzoate?
The IUPAC name of methyl 4-(3-bromopropanoylamino)-3-methylbenzoate (CID 13400011) is methyl 4-(3-bromopropanoylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(3-bromopropanoylamino)-3-methylbenzoate?
The canonical SMILES for methyl 4-(3-bromopropanoylamino)-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CCBr)c(C)c1.
What is the InChIKey of methyl 4-(3-bromopropanoylamino)-3-methylbenzoate?
The InChIKey is OJAOWLRRLRMSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(3-bromopropanoylamino)-3-methylbenzoate?
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate has a molecular weight of 300.15 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromopropanoylamino)-3-methylbenzoate is sourced from PubChem (CID 13400011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).