1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H13Br2NO3 — CID 107971653

IUPAC1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO3/c14-9-4-8(5-10(15)6-9)11(17)16-7-13(12(18)19)2-1-3-13/h4-6H,1-3,7H2,(H,16,17)(H,18,19)
InChIKeyPNFUBGJENZTEPA-UHFFFAOYSA-N
MW391.06 g/mol
LogP3.20
Rot. Bonds4

About 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 107971653) has the molecular formula C13H13Br2NO3 and a molecular weight of 391.06 g/mol. Its IUPAC name is 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID107971653
Molecular FormulaC13H13Br2NO3
Molecular Weight391.06 g/mol
Exact Mass388.93
IUPAC Name1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO3/c14-9-4-8(5-10(15)6-9)11(17)16-7-13(12(18)19)2-1-3-13/h4-6H,1-3,7H2,(H,16,17)(H,18,19)
InChIKeyPNFUBGJENZTEPA-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450660
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 82833458
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
3,5-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107975224
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 107971653) is 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is PNFUBGJENZTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3/c14-9-4-8(5-10(15)6-9)11(17)16-7-13(12(18)19)2-1-3-13/h4-6H,1-3,7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 391.06 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107971653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).