1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid

C13H14Br2N2O4 — CID 103416292

IUPAC1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(NC(=O)NC2(C(=O)O)CCC2)c(Br)cc1Br
InChIInChI=1S/C13H14Br2N2O4/c1-21-10-6-9(7(14)5-8(10)15)16-12(20)17-13(11(18)19)3-2-4-13/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyAHZQPJBPFQLKLL-UHFFFAOYSA-N
MW422.07 g/mol
LogP3.35
Rot. Bonds4

About 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid

1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 103416292) has the molecular formula C13H14Br2N2O4 and a molecular weight of 422.07 g/mol. Its IUPAC name is 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID103416292
Molecular FormulaC13H14Br2N2O4
Molecular Weight422.07 g/mol
Exact Mass419.93
IUPAC Name1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(NC(=O)NC2(C(=O)O)CCC2)c(Br)cc1Br
InChIInChI=1S/C13H14Br2N2O4/c1-21-10-6-9(7(14)5-8(10)15)16-12(20)17-13(11(18)19)3-2-4-13/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyAHZQPJBPFQLKLL-UHFFFAOYSA-N
XLogP3.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.07
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 103416460
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
1-[(2-methoxy-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61183715
1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 104849714
1-[(3-bromo-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107627199
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606
1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854347
1-(aminomethyl)-N-(2,4-dibromo-5-methoxyphenyl)cyclohexane-1-carboxamide
CID 103413985
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid (CID 103416292) is 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid is COc1cc(NC(=O)NC2(C(=O)O)CCC2)c(Br)cc1Br.
What is the InChIKey of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AHZQPJBPFQLKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O4/c1-21-10-6-9(7(14)5-8(10)15)16-12(20)17-13(11(18)19)3-2-4-13/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 422.07 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103416292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).