1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H15BrN2O3 — CID 115445974

IUPAC1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-2-8(15)6-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,17)(H,18,19)
InChIKeyYWSNCJGOBMKGME-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.02
Rot. Bonds4

About 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445974) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445974
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-2-8(15)6-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,17)(H,18,19)
InChIKeyYWSNCJGOBMKGME-UHFFFAOYSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 103925713
5-amino-2-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357739
5-amino-2-bromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65104033
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107794783
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
5-amino-2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162859
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
5-amino-2-bromo-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65117743
1-[[[2-(2-aminoethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445899
1-[[(4-bromo-2-methoxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81361676
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445974) is 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is Nc1ccc(Br)c(C(=O)NCC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YWSNCJGOBMKGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-3-2-8(15)6-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).