3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid

C15H16ClNO4 — CID 81367767

IUPAC3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCc1c(C(=O)NCC(C)(C)C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C15H16ClNO4/c1-8-10-6-9(16)4-5-11(10)21-12(8)13(18)17-7-15(2,3)14(19)20/h4-6H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVZEJEDIDBAVSAJ-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.24
Rot. Bonds4

About 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 81367767) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID81367767
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCc1c(C(=O)NCC(C)(C)C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C15H16ClNO4/c1-8-10-6-9(16)4-5-11(10)21-12(8)13(18)17-7-15(2,3)14(19)20/h4-6H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVZEJEDIDBAVSAJ-UHFFFAOYSA-N
XLogP3.24
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241919
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119204062
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107067
N-(1-amino-2-methylpropan-2-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119523001
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9088908
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 62521908
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 81367767) is 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid is Cc1c(C(=O)NCC(C)(C)C(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is VZEJEDIDBAVSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-8-10-6-9(16)4-5-11(10)21-12(8)13(18)17-7-15(2,3)14(19)20/h4-6H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 309.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81367767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).