1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid

C16H17NO5 — CID 166225036

IUPAC1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1OC(=O)c2ccccc21)NCC1(C(=O)O)CCC1
InChIInChI=1S/C16H17NO5/c18-13(17-9-16(15(20)21)6-3-7-16)8-12-10-4-1-2-5-11(10)14(19)22-12/h1-2,4-5,12H,3,6-9H2,(H,17,18)(H,20,21)
InChIKeyVRXVUCMDSSVZQA-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.66
Rot. Bonds5

About 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 166225036) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID166225036
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1OC(=O)c2ccccc21)NCC1(C(=O)O)CCC1
InChIInChI=1S/C16H17NO5/c18-13(17-9-16(15(20)21)6-3-7-16)8-12-10-4-1-2-5-11(10)14(19)22-12/h1-2,4-5,12H,3,6-9H2,(H,17,18)(H,20,21)
InChIKeyVRXVUCMDSSVZQA-UHFFFAOYSA-N
XLogP1.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 42910502
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
2-(3-oxo-1H-2-benzofuran-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 42891278
N-[2-(3-methylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548552
1-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432866
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922
N-[(4-imidazol-1-ylphenyl)methyl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 167837508
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
N-[4-(2-hydroxyethyl)phenyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 52868718
2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 8006005
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 166225036) is 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(CC1OC(=O)c2ccccc21)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VRXVUCMDSSVZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-13(17-9-16(15(20)21)6-3-7-16)8-12-10-4-1-2-5-11(10)14(19)22-12/h1-2,4-5,12H,3,6-9H2,(H,17,18)(H,20,21).
What are the key properties of 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166225036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).