2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid

C17H20N2O5 — CID 138028609

IUPAC2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)C2COc3ccccc32)C1=O
InChIInChI=1S/C17H20N2O5/c20-15(21)9-19-8-4-3-6-13(17(19)23)18-16(22)12-10-24-14-7-2-1-5-11(12)14/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,18,22)(H,20,21)
InChIKeyVLXCJUMNNWUECS-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.74
Rot. Bonds4

About 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid

2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid (PubChem CID 138028609) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
PubChem CID138028609
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)C2COc3ccccc32)C1=O
InChIInChI=1S/C17H20N2O5/c20-15(21)9-19-8-4-3-6-13(17(19)23)18-16(22)12-10-24-14-7-2-1-5-11(12)14/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,18,22)(H,20,21)
InChIKeyVLXCJUMNNWUECS-UHFFFAOYSA-N
XLogP0.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
CID 4712604
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504
2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 154867068
N-[2-(hydroxymethyl)cyclopentyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103759058
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
2-[(3S)-2-oxo-3-(1-phenylethylamino)piperidin-1-yl]acetic acid
CID 70269620
2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 138028605

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid (CID 138028609) is 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NC(=O)C2COc3ccccc32)C1=O.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is VLXCJUMNNWUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-15(21)9-19-8-4-3-6-13(17(19)23)18-16(22)12-10-24-14-7-2-1-5-11(12)14/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,18,22)(H,20,21).
What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid?
2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 138028609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).