2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid

C13H15BrN2O3 — CID 114880275

IUPAC2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
SMILESNC(=O)c1c(Br)cccc1NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-8-3-1-4-9(11(8)12(15)19)16-13(5-2-6-13)7-10(17)18/h1,3-4,16H,2,5-7H2,(H2,15,19)(H,17,18)
InChIKeyFQNUNRNPRIZKLD-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.36
Rot. Bonds5

About 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid

2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid (PubChem CID 114880275) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
PubChem CID114880275
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
SMILESNC(=O)c1c(Br)cccc1NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-8-3-1-4-9(11(8)12(15)19)16-13(5-2-6-13)7-10(17)18/h1,3-4,16H,2,5-7H2,(H2,15,19)(H,17,18)
InChIKeyFQNUNRNPRIZKLD-UHFFFAOYSA-N
XLogP2.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
CID 79845618
2-[[1-(aminomethyl)cyclopentyl]amino]-6-chlorobenzamide
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2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid
CID 106536221
2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid
CID 107285610
2-[1-[2-(trifluoromethyl)anilino]cyclohexyl]acetic acid
CID 64702163
2-[1-[(2-bromo-3-chlorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 103480781
2-[(2-aminocyclopropyl)amino]-6-bromobenzamide
CID 114884697
2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
CID 114884984
2-(3-bromo-2-carbamoylanilino)-2-cyclohexylacetic acid
CID 114880085
2-bromo-6-(pyrrolidin-2-ylmethylamino)benzamide
CID 114884757
2-[(1-amino-2-methylpropan-2-yl)amino]-6-bromobenzamide
CID 114884778
2-[1-[(2-bromo-3-chlorophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 103480776

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid (CID 114880275) is 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid is NC(=O)c1c(Br)cccc1NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid?
The InChIKey is FQNUNRNPRIZKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-8-3-1-4-9(11(8)12(15)19)16-13(5-2-6-13)7-10(17)18/h1,3-4,16H,2,5-7H2,(H2,15,19)(H,17,18).
What are the key properties of 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid?
2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid has a molecular weight of 327.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid is sourced from PubChem (CID 114880275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).