ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate

C15H20BrNO3 — CID 43623852

IUPACethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-5-20-14(19)10-6-7-12(11(16)8-10)17-13(18)9-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,18)
InChIKeyFFNOAPBLHOYNKC-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.00
Rot. Bonds4

About ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate

ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate (PubChem CID 43623852) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
PubChem CID43623852
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nameethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-5-20-14(19)10-6-7-12(11(16)8-10)17-13(18)9-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,18)
InChIKeyFFNOAPBLHOYNKC-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
CID 79843321
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate (CID 43623852) is ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)CC(C)(C)C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate?
The InChIKey is FFNOAPBLHOYNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-5-20-14(19)10-6-7-12(11(16)8-10)17-13(18)9-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate?
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate has a molecular weight of 342.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate is sourced from PubChem (CID 43623852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).