1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid

C16H19NO4 — CID 24693535

IUPAC1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1Cc2ccccc2O1
InChIInChI=1S/C16H19NO4/c18-14(13-10-11-6-2-3-7-12(11)21-13)17-16(15(19)20)8-4-1-5-9-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,18)(H,19,20)
InChIKeyOSBNNZIHOVPIAA-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.89
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid

1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 24693535) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID24693535
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1Cc2ccccc2O1
InChIInChI=1S/C16H19NO4/c18-14(13-10-11-6-2-3-7-12(11)21-13)17-16(15(19)20)8-4-1-5-9-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,18)(H,19,20)
InChIKeyOSBNNZIHOVPIAA-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid (CID 24693535) is 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)C1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OSBNNZIHOVPIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14(13-10-11-6-2-3-7-12(11)21-13)17-16(15(19)20)8-4-1-5-9-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24693535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).