ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate

C15H19BrN2O3 — CID 79843321

IUPACethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2(N)CCC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-2-21-14(20)10-4-5-12(11(16)8-10)18-13(19)9-15(17)6-3-7-15/h4-5,8H,2-3,6-7,9,17H2,1H3,(H,18,19)
InChIKeyMXLVIQJJLRBJQJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.84
Rot. Bonds5

About ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate

ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate (PubChem CID 79843321) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
PubChem CID79843321
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Nameethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2(N)CCC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-2-21-14(20)10-4-5-12(11(16)8-10)18-13(19)9-15(17)6-3-7-15/h4-5,8H,2-3,6-7,9,17H2,1H3,(H,18,19)
InChIKeyMXLVIQJJLRBJQJ-UHFFFAOYSA-N
XLogP2.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 2-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79854988
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-methylbenzamide
CID 79851201
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
2-(1-aminocyclohexyl)-N-(2-bromo-4-cyanophenyl)acetamide
CID 64685034

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate?
The IUPAC name of ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate (CID 79843321) is ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate is CCOC(=O)c1ccc(NC(=O)CC2(N)CCC2)c(Br)c1.
What is the InChIKey of ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate?
The InChIKey is MXLVIQJJLRBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-2-21-14(20)10-4-5-12(11(16)8-10)18-13(19)9-15(17)6-3-7-15/h4-5,8H,2-3,6-7,9,17H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate?
ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate has a molecular weight of 355.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate is sourced from PubChem (CID 79843321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).