3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid

C14H16ClNO5 — CID 177043559

IUPAC3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N(O)Cc1cc2c(cc1Cl)OCC2
InChIInChI=1S/C14H16ClNO5/c1-14(2,13(18)19)12(17)16(20)7-9-5-8-3-4-21-11(8)6-10(9)15/h5-6,20H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyLPWQPODNNDTKMM-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.10
Rot. Bonds4

About 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid

3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 177043559) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID177043559
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N(O)Cc1cc2c(cc1Cl)OCC2
InChIInChI=1S/C14H16ClNO5/c1-14(2,13(18)19)12(17)16(20)7-9-5-8-3-4-21-11(8)6-10(9)15/h5-6,20H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyLPWQPODNNDTKMM-UHFFFAOYSA-N
XLogP2.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(6-chloro-2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one
CID 96590483
2-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 19098396
1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propan-2-one
CID 117284367
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200149
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
2-(5-propan-2-yloxy-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83897026
1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446306
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
5-chloro-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878337
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid (CID 177043559) is 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N(O)Cc1cc2c(cc1Cl)OCC2.
What is the InChIKey of 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is LPWQPODNNDTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-14(2,13(18)19)12(17)16(20)7-9-5-8-3-4-21-11(8)6-10(9)15/h5-6,20H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 313.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 177043559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).