2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid

C17H21NO4 — CID 120545944

IUPAC2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2ccc3c(c2)COC3)CCCCC1C(=O)O
InChIInChI=1S/C17H21NO4/c1-17(7-3-2-4-14(17)16(20)21)18-15(19)11-5-6-12-9-22-10-13(12)8-11/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyUMGUXONGVDVGLI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.48
Rot. Bonds3

About 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid

2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545944) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545944
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2ccc3c(c2)COC3)CCCCC1C(=O)O
InChIInChI=1S/C17H21NO4/c1-17(7-3-2-4-14(17)16(20)21)18-15(19)11-5-6-12-9-22-10-13(12)8-11/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyUMGUXONGVDVGLI-UHFFFAOYSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-3-methoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545433
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390
2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120690148
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-methyl-2-[[4-(methylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545331
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546510
2-[(4-acetylthiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545198
1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452808
2-methyl-2-[(2-methylcyclopentene-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545600
2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 154846768

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid (CID 120545944) is 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)c2ccc3c(c2)COC3)CCCCC1C(=O)O.
What is the InChIKey of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is UMGUXONGVDVGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(7-3-2-4-14(17)16(20)21)18-15(19)11-5-6-12-9-22-10-13(12)8-11/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).