2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid

C16H16BrNO4 — CID 120521963

IUPAC2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
SMILESCc1cc(Br)c2oc(C(=O)NC3(CC(=O)O)CCC3)cc2c1
InChIInChI=1S/C16H16BrNO4/c1-9-5-10-7-12(22-14(10)11(17)6-9)15(21)18-16(3-2-4-16)8-13(19)20/h5-7H,2-4,8H2,1H3,(H,18,21)(H,19,20)
InChIKeyMBVGJQXWMKDNTE-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.63
Rot. Bonds4

About 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid

2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid (PubChem CID 120521963) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
PubChem CID120521963
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
SMILESCc1cc(Br)c2oc(C(=O)NC3(CC(=O)O)CCC3)cc2c1
InChIInChI=1S/C16H16BrNO4/c1-9-5-10-7-12(22-14(10)11(17)6-9)15(21)18-16(3-2-4-16)8-13(19)20/h5-7H,2-4,8H2,1H3,(H,18,21)(H,19,20)
InChIKeyMBVGJQXWMKDNTE-UHFFFAOYSA-N
XLogP3.63
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(7-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
CID 119217742
2-[1-[(4,5-diethylfuran-2-carbonyl)amino]cyclobutyl]acetic acid
CID 120686844
4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 120519414
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
2-[1-[(3,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114022529
2-[1-[(4-methylthiophene-3-carbonyl)amino]cyclobutyl]acetic acid
CID 79845790
2-[1-[(3-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 79848230
2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
CID 120519719
3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520019
2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid
CID 120522116
2-[1-[(5-bromothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
CID 79846619
2-[1-[(2,4,5-trimethylfuran-3-carbonyl)amino]cyclopentyl]acetic acid
CID 64672770

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid (CID 120521963) is 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid is Cc1cc(Br)c2oc(C(=O)NC3(CC(=O)O)CCC3)cc2c1.
What is the InChIKey of 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid?
The InChIKey is MBVGJQXWMKDNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-9-5-10-7-12(22-14(10)11(17)6-9)15(21)18-16(3-2-4-16)8-13(19)20/h5-7H,2-4,8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid?
2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid has a molecular weight of 366.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 120521963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).